Flora Meilleur
protein crystallography, neutron diffraction, enzymatic mechanism, metallo-enzyme, LPMO, P450
Works (76)
Updated: April 4th, 2024 03:58
2023 journal article
Joint X-ray/neutron structure of Lentinus similis AA9_A at room temperature
ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, 79, 1–7.
author keywords: lytic polysaccharide mono-oxygenases; Lentinus similis AA9_A; copper metalloenzymes; protonation states; neutron crystallography
MeSH headings : X-Rays; Copper; Temperature; Crystallography, X-Ray; Polysaccharides / chemistry
Sources: ORCID, Web Of Science, NC State University Libraries
Added: November 25, 2022
2023 article
Neutron Scattering in the Biological Sciences: Techniques And Applications
Meilleur, F. (2023, January). JOVE-JOURNAL OF VISUALIZED EXPERIMENTS, Vol. 1.
TL;DR:
ARTICLES DISCUSSED Vahdatahar, E., Junius, N., Budayova-Spano, M. and Stingaciu, L.-R.
(via Semantic Scholar)
www.jove.com (publisher PDF)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: June 12, 2023
2023 journal article
Structural analysis and functional evaluation of the disordered ß-hexosyltransferase region from <i>Hamamotoa (Sporobolomyces) singularis</i>
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY, 11.
author keywords: disorder; expression; kinetics; mutagenesis; transglycosylation; Hamamotoa singularis
TL;DR:
Functional analysis of each glycosylation site found within the C-terminal domain revealed reduced total secreted protein activity, indicating that glycosylation at all four locations is required by the host for the secretion of active enzyme and independent of the removed disordered N-terminal region.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: December 31, 2023
2022 article
Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase
Schroder, G. C., William B. O'Dell, Webb, S. P., Agarwal, P. K., & Meilleur, F. (2022, November 2). CHEMICAL SCIENCE, Vol. 11.
TL;DR:
It is established that the conserved second-shell His161 in MtPMO3* displays conformational flexibility in solution and that this flexibility is also observed, though to a lesser extent, in His157 of NcLPMO9D.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: November 3, 2022
2022 journal article
Changes in active-site geometry on X-ray photo-reduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding
IUCRJ, 9(5), 666–681.
TL;DR:
The Cu-site geometry is monitored in two AA9 LPMOs, one from Lentinus similis (LsAA9_A) and one from Thermoascus aurantiacus (TaAA9-A), as the active-site Cu is photoreduced in the X-ray beam.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
12. Responsible Consumption and Production
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: August 17, 2022
2022 journal article
Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature
IUCRJ, 9, 610–624.
author keywords: serial femtosecond crystallography; serial synchrotron crystallography; neutron crystallography; XFELs; room temperature; metalloenzymes
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
16. Peace, Justice and Strong Institutions
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: September 29, 2022
2022 article
Mapping H+ in the Nanoscale (A(2)C(4))(2)-Ag-8 Fluorophore
David, F., Setzler, C., Sorescu, A., Lieberman, R. L., Meilleur, F., & Petty, J. T. (2022, December 1). JOURNAL OF PHYSICAL CHEMISTRY LETTERS, Vol. 12.
MeSH headings : DNA
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: December 2, 2022
2022 article
Teaching and Education highlighted
Dawe, L. N., Manuel Garcia-Ruiz, J., Hadju, J., McIntyre, G. J., Meilleur, F., & Stephenson, L. (2022, April). JOURNAL OF APPLIED CRYSTALLOGRAPHY, Vol. 55, pp. 215–217.
author keywords: teaching; education
UN Sustainable Development Goal Categories
4. Quality Education
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: April 14, 2022
2022 article
The P132H mutation in the main protease of Omicron SARS-CoV-2 decreases thermal stability without compromising catalysis or small-molecule drug inhibition
Sacco, M. D., Hu, Y., Gongora, M. V., Meilleur, F., Kemp, M. T., Zhang, X., … Chen, Y. (2022, March 15). CELL RESEARCH, Vol. 3.
MeSH headings : COVID-19; Catalysis; Humans; Mutation / genetics; Peptide Hydrolases; SARS-CoV-2
TL;DR:
The enzymatic activity, drug inhibition, and structure of OMpro are characterized while evaluating the past and future implications of Mpro mutations, and PAXLOVID, a ritonavir-boosted formulation of nirmatrelvir, is issued.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: April 4, 2022
2022 journal article
The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature
SCIENCE ADVANCES, 8(21).
Sources: Web Of Science, NC State University Libraries
Added: June 20, 2022
2021 article
Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase
Schröder, G. C., O'Dell, W. B., Webb, S. P., Agarwal, P. K., & Meilleur, F. (2021, December 13).
Source: ORCID
Added: December 14, 2021
2021 journal article
Metalloprotein catalysis: structural and mechanistic insights into oxidoreductases from neutron protein crystallography
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 77(10), 1251–1269.
author keywords: neutron protein crystallography; X-ray diffraction; metalloproteins; enzymatic mechanisms; protonation; radiation damage
MeSH headings : Animals; Catalysis; Crystallography, X-Ray / methods; Humans; Metalloproteins / chemistry; Models, Molecular; Neutron Diffraction / methods; Neutrons; Oxidoreductases / chemistry
TL;DR:
Neutron protein crystallography provides insight into the structure and reaction mechanism of transition-state metal oxidoreductases without resulting in radiation-damage-induced artefacts.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
13. Climate Action
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: September 28, 2021
2021 journal article
Preliminary results of neutron and X-ray diffraction data collection on a lytic polysaccharide monooxygenase under reduced and acidic conditions
ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, 77(4), 128–133.
author keywords: lytic polysaccharide monooxygenases; Neurospora crassa; neutron protein crystallography; reduction; protonation; enzymatic mechanism.
MeSH headings : Data Collection / methods; Hydrogen-Ion Concentration; Mixed Function Oxygenases / analysis; Mixed Function Oxygenases / chemistry; Neurospora crassa / chemistry; Neutron Diffraction / methods; Polysaccharides / analysis; Polysaccharides / chemistry; Protein Structure, Secondary; X-Ray Diffraction / methods
TL;DR:
To characterize the reaction-mechanism intermediates of LPMO9D from Neurospora crassa, a cryo-neutron diffraction data set was collected from an ascorbate-reduced crystal to probe the protonation states of ionizable groups involved in catalysis under acidic conditions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
12. Responsible Consumption and Production
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: April 1, 2021
2020 journal article
A beginner’s guide to neutron macromolecular crystallography
The Biochemist, 42(6), 16–20.
Source: ORCID
Added: November 24, 2020
2020 article
Dynamic nuclear polarization enhanced neutron crystallography: Amplifying hydrogen in biological crystals
NEUTRON CRYSTALLOGRAPHY IN STRUCTURAL BIOLOGY, Vol. 634, pp. 153–175.
MeSH headings : Crystallography; Hydrogen; Neutron Diffraction; Neutrons; Protons
TL;DR:
This chapter describes current efforts to develop and apply DNP techniques for spin polarized neutron protein crystallography, highlighting concepts, experimental design, labeling strategies and recent results, as well as considering new strategies for data collection and analysis that these techniques could enable.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 24, 2020
2020 article
IMAGINE: The neutron protein crystallography beamline at the high flux isotope reactor
NEUTRON CRYSTALLOGRAPHY IN STRUCTURAL BIOLOGY, Vol. 634, pp. 69–85.
MeSH headings : Crystallography; Crystallography, X-Ray; Neutron Diffraction; Neutrons; Proteins; Synchrotrons
TL;DR:
The beamline components, the diffractometer and the data collection and data analysis protocols that are used are described, and the protein deuteration, crystallization and conventional crystallography capabilities that are available to users at ORNL's neutron facilities are outlined.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 24, 2020
2020 journal article
Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
JOVE-JOURNAL OF VISUALIZED EXPERIMENTS, 12(166).
MeSH headings : Amino Acids / chemistry; Buffers; Crystallization; Crystallography, X-Ray; Data Collection; Deuterium / chemistry; Hydrogen / chemistry; Hydrogen-Ion Concentration; Mixed Function Oxygenases / chemistry; Models, Molecular; Neurospora crassa / enzymology; Neutron Diffraction; Particle Size; Polysaccharides / chemistry; Proteins / chemistry; Signal-To-Noise Ratio; User-Computer Interface; Water / chemistry
TL;DR:
This work demonstrates mounting of hydrogenated protein crystals in quartz capillaries for neutron diffraction data collection, and the process of determining a neutron structure will be demonstrated using crystals of the lytic polysaccharide monooxygenase Neurospora crassa LPMO9D, a copper-containing metalloprotein involved in the degradation of recalcitrantpolysaccharides via oxidative cleavage of the glycosidic bond.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: June 10, 2021
2019 journal article
A prototype system for dynamically polarized neutron protein crystallography
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 940, 430–434.
author keywords: Polarized target; Dynamic nuclear polarization; Protein crystallography; Neutron scattering
Sources: Web Of Science, NC State University Libraries
Added: July 29, 2019
2019 journal article
Neutron and X-ray analysis of the Fenna-Matthews-Olson photosynthetic antenna complex from Prosthecochloris aestuarii
ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, 75(3), 171–175.
author keywords: neutron crystallography; photosynthesis; hydrogen; site energy; neutron diffraction; Fenna-Matthews-Olson protein; Prosthecochloris aestuarii
MeSH headings : Chlorobi / chemistry; Chlorobi / physiology; Light-Harvesting Protein Complexes / chemistry; Neutron Diffraction / methods; Photosynthesis; Protein Conformation; X-Ray Diffraction / methods
TL;DR:
The Fenna-Matthews-Olson protein from Prosthecochloris aestuarii has been crystallized in a new form that is amenable to high- resolution X-ray and neutron analysis, and will allow the first high-resolution neutron analysis of a photosynthetic antenna complex.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: March 25, 2019
2019 journal article
Titration of ionizable groups in proteins using multiple neutron data sets from a single crystal: application to the small GTPase Ras
ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, 75(2), 111–115.
author keywords: in crystallo titration; neutron crystallography; pK(a); protonation; radiation damage
MeSH headings : Crystallization; Humans; Hydrogen-Ion Concentration; Models, Molecular; Monomeric GTP-Binding Proteins / chemistry; Neutron Diffraction / methods; Protein Binding; Protein Conformation
TL;DR:
The use of a single crystal of the small GTPase Ras to collect three neutron data sets is reported, enabling an in crystallo titration study using NPC, which will allow the analysis of allosteric water-mediated communication networks across the molecule, particularly regarding Cys118 and three tyrosine residues central to these networks.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: February 18, 2019
2018 review
A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory
[Review of ]. REVIEW OF SCIENTIFIC INSTRUMENTS, 89(9).
Sources: Web Of Science, ORCID, NC State University Libraries
Added: October 16, 2018
2018 journal article
Modulating Enzyme Activity by Altering Protein Dynamics with Solvent
Biochemistry, 57(29), 4263–4275.
MeSH headings : 2-Propanol / metabolism; Crystallography, X-Ray / methods; Enzyme Activation / drug effects; Escherichia coli / chemistry; Escherichia coli / enzymology; Escherichia coli / metabolism; Kinetics; Molecular Dynamics Simulation; Protein Conformation / drug effects; Solvents / metabolism; Static Electricity; Tetrahydrofolate Dehydrogenase / chemistry; Tetrahydrofolate Dehydrogenase / metabolism; Viscosity; Water / metabolism
TL;DR:
An approach that uses an aqueous mixture of organic solvent to control the functionally relevant enzyme dynamics (without changing the structure), which in turn modulates the enzyme activity, providing vital insights that show the altered motions of DHFR cause significant changes in the enzyme's ability to access its functionally relevant conformational substates.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: February 18, 2020
2018 journal article
Neutron scattering in the biological sciences: progress and prospects
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 74, 1129–1168.
author keywords: neutron scattering; biological systems; structure and dynamics
MeSH headings : Animals; Crystallography / methods; Deuterium / analysis; Deuterium Exchange Measurement / methods; Humans; Models, Molecular; Neutron Diffraction / methods; Neutrons; Proteins / chemistry
TL;DR:
Crystallography, solution scattering, dynamics, membranes, labeling and imaging, as well as future prospects that can be expected given recent advances in sources, instrumentation and computational power and methods are examined.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: January 21, 2019
2018 journal article
Next-generation diamond cell and applications to single-crystal neutron diffraction
REVIEW OF SCIENTIFIC INSTRUMENTS, 89(9).
TL;DR:
A diamond cell optimized for single-crystal neutron diffraction is described, made from a copper beryllium alloy and sized to fit into ORNL's magnets for future ultra-low temperature and high-field studies.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
14. Life Below Water
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: October 16, 2018
2018 journal article
Structural investigation of cellobiose dehydrogenase IIA: Insights from small angle scattering into intra- and intermolecular electron transfer mechanisms
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 1862(4), 1031–1039.
author keywords: Intramolecular electron transfer (IaET); Intermolecular electron transfer (IeET); Redox complex; Oxidative cellulose degradation; Small-angle scattering; Modeling
MeSH headings : Ascomycota / enzymology; Ascomycota / genetics; Calcium / chemistry; Calcium / metabolism; Carbohydrate Dehydrogenases / chemistry; Carbohydrate Dehydrogenases / genetics; Carbohydrate Dehydrogenases / metabolism; Cellulose / chemistry; Cellulose / metabolism; Electron Transport; Fungal Proteins / chemistry; Fungal Proteins / genetics; Fungal Proteins / metabolism; Hydrogen-Ion Concentration; Models, Molecular; Neurospora crassa / enzymology; Neurospora crassa / genetics; Oxidation-Reduction; Protein Binding; Protein Conformation; Scattering, Small Angle; X-Ray Diffraction
TL;DR:
The present study is the first report on the structural landscapes explored in solution by oxidized cellobiose dehydrogenases under various cation concentrations, pH conditions and in the presence of an electron-accepting LPMO.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2018 review
The Neutron Macromolecular Crystallography Instruments at Oak Ridge National Laboratory: Advances, Challenges, and Opportunities
[Review of ]. CRYSTALS, 8(10).
author keywords: neutron; crystallography; macromolecules; Laue diffraction; hydrogen; proton; deuteration
Sources: Web Of Science, NC State University Libraries
Added: November 19, 2018
2017 journal article
An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase
Scientific Reports, 7(1), 40517,
MeSH headings : Amides / chemistry; Binding Sites; Biocatalysis; Cholesterol Oxidase / metabolism; Conserved Sequence; Crystallography, X-Ray; Flavin-Adenine Dinucleotide / metabolism; Flavins / chemistry; Flavins / metabolism; Hydrogen Bonding; Models, Molecular; Oxidation-Reduction; Substrate Specificity
TL;DR:
A novel second-order partial-charge interaction network is proposed which enables the correct orientation of the hydride receiving orbital of N5 and affects the N-H bond length in the region of the flavin reactive center.
(via Semantic Scholar)
Sources: ORCID, Crossref, NC State University Libraries
Added: January 6, 2020
2017 journal article
Crystallization of a fungal lytic polysaccharide monooxygenase expressed from glycoengineered Pichia pastoris for X-ray and neutron diffraction
ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, 73(2), 70–78.
author keywords: lytic polysaccharide monooxygenases; Pichia pastoris; glycoengineering; neutron proteincrystallography
MeSH headings : Amino Acid Sequence; Catalytic Domain; Cloning, Molecular; Crystallography; Fungal Polysaccharides / chemistry; Fungal Polysaccharides / metabolism; Fungal Proteins / chemistry; Fungal Proteins / genetics; Fungal Proteins / metabolism; Gene Expression; Genetic Engineering; Mixed Function Oxygenases / chemistry; Mixed Function Oxygenases / genetics; Mixed Function Oxygenases / metabolism; Models, Molecular; Neurospora crassa / chemistry; Neurospora crassa / enzymology; Neutron Diffraction; Pichia / enzymology; Pichia / genetics; Plasmids / chemistry; Plasmids / metabolism; Protein Binding; Protein Conformation, beta-Strand; Recombinant Proteins / chemistry; Recombinant Proteins / genetics; Recombinant Proteins / metabolism; Substrate Specificity; X-Ray Diffraction
TL;DR:
Diffraction resolution and crystal morphology were improved by expressing NcPMO-2 from a glycoengineered strain of P. pastoris and by the use of crystal seeding methods, respectively, which resulted in high-resolution X-ray diffraction data collection at 100 K and the production of a large Nc PMO- 2 crystal suitable for room-temperature neutron diffractionData collection to 2.12 Å resolution.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2017 journal article
Innentitelbild: Oxygen Activation at the Active Site of a Fungal Lytic Polysaccharide Monooxygenase (Angew. Chem. 3/2017)
Angewandte Chemie.
Source: ORCID
Added: January 6, 2020
2017 journal article
Neutron crystallographic studies of T4 lysozyme at cryogenic temperature
PROTEIN SCIENCE, 26(10), 2098–2104.
author keywords: T4-lysozyme; neutron; structure; X-ray; hydrogen
MeSH headings : Cold Temperature; Hydrogen / chemistry; Models, Molecular; Muramidase / chemistry; Neutron Diffraction; Protein Conformation; Water / chemistry
TL;DR:
A near complete atomic structure of T4L is described, which includes the positions of 1737 hydrogen atoms determined by neutron crystallography, which reveals explicit detail of the hydrogen bonding interactions in the protein, in addition to the protonation states of several important residues.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Neutron structure of the T26H mutant of T4 phage lysozyme provides insight into the catalytic activity of the mutant enzyme and how it differs from that of wild type
PROTEIN SCIENCE, 26(10), 1953–1963.
author keywords: lysozyme; hydrolysis; perdeuteration; neutron crystallography
MeSH headings : Bacteriophage T4 / enzymology; Bacteriophage T4 / genetics; Binding Sites / genetics; Crystallography, X-Ray; Hydrolysis; Models, Molecular; Muramidase / chemistry; Muramidase / genetics; Muramidase / metabolism; Muramidase / ultrastructure; Mutation / genetics; Neutrons; Protein Conformation
TL;DR:
The neutron structure of the perdeuterated T26H mutant is determined to clarify the protonation states of Glu11 and the substituted His26, which are key in the retaining reaction of T4 phage lysozyme.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Oxygen Activation at the Active Site of a Fungal Lytic Polysaccharide Monooxygenase
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 56(3), 767–770.
author keywords: copper; oxidoreductases; oxygen activation; polysaccharide monooxygenases; protein structures
MeSH headings : Catalytic Domain; Mixed Function Oxygenases / chemistry; Mixed Function Oxygenases / metabolism; Models, Molecular; Neurospora crassa / enzymology; Oxygen / chemistry; Oxygen / metabolism; Polysaccharides / chemistry; Polysaccharides / metabolism
TL;DR:
High-resolution X-ray crystal structures of an enzyme from Neurospora crassa in the resting state and of a copper(II) dioxo intermediate complex formed in the absence of substrate are determined, providing a new structural description of oxygen activation by substrate free lytic polysaccharide monooxygenases.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2017 journal article
Oxygen Activation at the Active Site of a Fungal Lytic Polysaccharide Monooxygenase
Angewandte Chemie, 129(3), 785–788.
Source: ORCID
Added: January 6, 2020
2017 journal article
Structural studies of Neurospora crassa LPMO9D and redox partner CDHIIA using neutron crystallography and small-angle scattering
CARBOHYDRATE RESEARCH, 448, 200–204.
author keywords: Polysaccharide monooxygenases; Cellobiose dehydrogenases; Neutron diffraction; Neutron scattering; X-ray induced photoreduction
MeSH headings : Carbohydrate Dehydrogenases / chemistry; Carbohydrate Dehydrogenases / metabolism; Catalytic Domain; Crystallography, X-Ray; Mixed Function Oxygenases / chemistry; Mixed Function Oxygenases / metabolism; Models, Molecular; Neurospora crassa / enzymology; Oxidation-Reduction; Scattering, Small Angle
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
7. Affordable and Clean Energy
(Web of Science)
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2016 journal article
Crystal structures of wild-type Trichoderma reesei Cel7A catalytic domain in open and closed states
FEBS LETTERS, 590(23), 4429–4438.
author keywords: Cel7A; cellulase; closed state; processivity; product-binding site; Trichoderma reesei
MeSH headings : Binding Sites; Catalytic Domain; Crystallography, X-Ray; Glycoside Hydrolases / chemistry; Glycoside Hydrolases / genetics; Glycoside Hydrolases / metabolism; Molecular Dynamics Simulation; Mutation; Trichoderma / enzymology
TL;DR:
Analysis of the interactions formed by R251 provides a structural rationale for the concurrent decrease in product inhibition and catalytic efficiency measured for product‐binding site mutants.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2016 journal article
Detection of Mycoplasma haemocanis, Mycoplasma haematoparvum, Mycoplasma suis and other vector-borne pathogens in dogs from Córdoba and Santa Fé, Argentina
Parasites & Vectors, 9(1).
author keywords: Dogs; Babesia vogeli; Anaplasma phagocytophilum; Anaplasma platys; Ehrlichia canis; Mycoplasma haemocanis; Mycoplasma haematoparvum; Mycoplasma suis; Bartonella spp.; Argentina
MeSH headings : Animals; Argentina / epidemiology; Dog Diseases / epidemiology; Dog Diseases / microbiology; Dogs; Female; Male; Mycoplasma / classification; Mycoplasma / genetics; Mycoplasma / isolation & purification; Mycoplasma / physiology; Mycoplasma Infections / epidemiology; Mycoplasma Infections / microbiology; Mycoplasma Infections / veterinary; Tick-Borne Diseases / epidemiology; Tick-Borne Diseases / microbiology; Tick-Borne Diseases / veterinary
TL;DR:
Three MyCoplasma spp.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018
2016 journal article
Inside Cover: Oxygen Activation at the Active Site of a Fungal Lytic Polysaccharide Monooxygenase (Angew. Chem. Int. Ed. 3/2017)
Angewandte Chemie International Edition, 56(3), 658–658.
Sources: ORCID, Crossref, NC State University Libraries
Added: January 6, 2020
2016 journal article
Neutron protein crystallography: A complementary tool for locating hydrogens in proteins
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS, 602, 48–60.
author keywords: Neutron; Crystallography; Hydrogen; Enzyme; Protonation; Water
TL;DR:
Methods to produce isotopically-substituted proteins and to grow large crystals are provided in the context of neutron structures reported in the literature along with technique-specific strategies including joint X-ray/neutron structure refinement.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2015 journal article
Crystal structure and thermal expansion of a CsCe2Cl7 scintillator
Journal of Solid State Chemistry, 227, 142–149.
author keywords: X-ray diffraction; Crystal structure; Thermal expansion; Scintillator; Crystal growth
Sources: Crossref, NC State University Libraries
Added: September 4, 2020
2015 journal article
Neutron Crystal Structure of RAS GTPase Puts in Question the Protonation State of the GTP gamma-Phosphate
JOURNAL OF BIOLOGICAL CHEMISTRY, 290(52), 31025–31036.
MeSH headings : Catalysis; Guanosine Triphosphate / analogs & derivatives; Guanosine Triphosphate / chemistry; Guanosine Triphosphate / genetics; Guanosine Triphosphate / metabolism; Humans; Hydrolysis; Neutrons; Protein Structure, Tertiary; Proto-Oncogene Proteins p21(ras) / chemistry; Proto-Oncogene Proteins p21(ras) / genetics; Proto-Oncogene Proteins p21(ras) / metabolism
TL;DR:
The neutron crystal structure of RAS bound to the GTP analogue GppNHp shows a protonated γ-phosphate at physiological pH, which counters the notion that the phosphate groups of GTP are fully deprotonated at the start of the hydrolysis reaction.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
8. Decent Work and Economic Growth
(OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2015 journal article
Production and characterization of recombinant perdeuterated cholesterol oxidase
ANALYTICAL BIOCHEMISTRY, 485, 102–108.
author keywords: Flavoenzyme; Perdeuteration; Thermal stability; Protein expression; Enzyme kinetics; Protein structure
MeSH headings : Cholesterol Oxidase / biosynthesis; Cholesterol Oxidase / chemistry; Cholesterol Oxidase / genetics; Crystallography, X-Ray; Deuterium / chemistry; Escherichia coli / chemistry; Escherichia coli / enzymology; Escherichia coli / genetics; Isotope Labeling / methods; Recombinant Proteins / biosynthesis; Recombinant Proteins / chemistry; Recombinant Proteins / genetics
TL;DR:
Structural and functional studies indicate that the perdeuterated protein is suitable for structural studies by neutron crystallography directed at understanding the role of hydrogen atoms in enzyme catalysis.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2014 journal article
Crystallization and preliminary X-ray diffraction analysis of Hypocrea jecorina Cel7A in two new crystal forms
ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, 70(Pt 6), 773–776.
MeSH headings : Cellulose 1,4-beta-Cellobiosidase / chemistry; Crystallization; Crystallography, X-Ray; Electrophoresis, Polyacrylamide Gel; Hypocrea / chemistry
TL;DR:
A preliminary analysis of the electron-density maps suggests that the linker and CBM are disordered in both crystal forms of Cel7A, which consists of a large 434-residue N-terminal catalytic domain capable of cleaving cellulose, a 27-Residue flexible linking module and a small 36- Residue C-Terminal carbohydrate-binding module.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2014 journal article
Neutron structure of the cyclic glucose-bound xylose isomerase E186Q mutant
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 70(Pt 2), 414–420.
MeSH headings : Aldose-Ketose Isomerases / chemistry; Aldose-Ketose Isomerases / genetics; Bacterial Proteins / chemistry; Bacterial Proteins / genetics; Catalytic Domain; Glucose / analogs & derivatives; Glucose / chemistry; Hydrogen Bonding; Models, Molecular; Mutation; Neutron Diffraction; Protein Binding; Protein Conformation; Protons; Recombinant Proteins / chemistry; Recombinant Proteins / genetics; Scattering, Small Angle; Streptomyces / chemistry; Streptomyces / enzymology; X-Ray Diffraction
TL;DR:
The structure of the xylose isomerase E186Q mutant with cyclic glucose bound at the active site, refined against joint X-ray and neutron diffraction data, is reported and reveals an extended hydrogen-bonding network that connects the conserved residues Lys289 and Lys183 through three structurally conserved water molecules and residue 186, which is a glutamic acid to glutamine mutation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2014 journal article
ORNL hosts the participants of the 4thNeutrons in Structural Biology Workshop and the IMAGINE single crystal neutron diffractometer first external users
Neutron News, 25(1), 12–12.
TL;DR:
This year’s workshop had an additional special event as the course also provided several participants with the opportunity to become the fi rst external users of the new single crystal diffractometer at the HFIR (Figures 1 and 2).
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2014 article
Refinement of macromolecular structures against neutron data with SHELXL2013
Gruene, T., Hahn, H. W., Luebben, A. V., Meilleur, F., & Sheldrick, G. M. (2014, January). JOURNAL OF APPLIED CRYSTALLOGRAPHY, Vol. 47, pp. 462–466.
TL;DR:
Improvements over the previous versions that facilitate the refinement of macromolecular structures against neutron data are included and a list of restraints for H-atom refinement is included.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2014 journal article
The Neutrons in Structural Biology Workshop celebrates its 5th edition
Neutron News, 25(4), 11–11.
Source: ORCID
Added: January 6, 2020
2013 article
Neutron Scattering Techniques and Applications in Structural Biology
Ankner, J. F., Heller, W. T., Herwig, K. W., Meilleur, F., & Myles, D. A. A. (2013, April). Current Protocols in Protein Science.
MeSH headings : Cell Membrane / chemistry; Deuterium; Models, Molecular; Molecular Biology / methods; Neutron Diffraction / methods; Neutrons; Proteins / chemistry
TL;DR:
An overview of the available techniques and their practical application to the study of biomolecular systems is described and summarized.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2013 journal article
New insight into the structure of RNA in red clover necrotic mosaic virus and the role of divalent cations revealed by small-angle neutron scattering
ARCHIVES OF VIROLOGY, 158(8), 1661–1669.
Contributors: S. Martin n, L. He *, * , R. Guenther n, T. Sit n , S. Lommel n, W. Heller *
TL;DR:
Small-angle neutron scattering with contrast variation experiments were performed to better understand the organization of the RNA and conformational changes resulting from the removal of divalent cations in red clover necrotic mosaic virus and provide new insight into changes in the RNA packing.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
2. Zero Hunger
(Web of Science)
13. Climate Action
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2013 journal article
The IMAGINE instrument: first neutron protein structure and new capabilities for neutron macromolecular crystallography.
Biological Crystallography, 69(Pt 10), 2157–2160,
MeSH headings : Archaeal Proteins / chemistry; Crystallography, X-Ray / instrumentation; Crystallography, X-Ray / methods; Hydrogen Bonding; Macromolecular Substances / chemistry; Neutrons; Pyrococcus furiosus / chemistry; Rubredoxins / chemistry; Scattering, Radiation; X-Ray Diffraction
TL;DR:
The first high-resolution neutron protein structure of perdeuterated rubredoxin from Pyrococcus furiosus (PfRd) determined using the new IMAGINE macromolecular neutron crystallography instrument at the Oak Ridge National Laboratory is reported.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2013 journal article
Third School on the Applications of Neutron Scattering Techniques in Structural Biology, Oak Ridge, TN
Neutron News, 24(1), 4–4.
Source: ORCID
Added: January 6, 2020
2012 journal article
Conformational Changes in Sindbis Virus Induced by Decreased pH Are Revealed by Small-Angle Neutron Scattering
JOURNAL OF VIROLOGY, 86(4), 1982–1987.
MeSH headings : Hydrogen-Ion Concentration; RNA, Viral / chemistry; RNA, Viral / genetics; RNA, Viral / metabolism; Scattering, Small Angle; Sindbis Virus / chemistry; Sindbis Virus / genetics; Sindbis Virus / metabolism; Viral Proteins / chemistry; Viral Proteins / genetics; Virion / chemistry; Virion / genetics; Virion / metabolism
TL;DR:
Small-angle neutron scattering with contrast variation is employed to probe how the structure of a mammalian-grown Sindbis virus responds to moderately acidic pH and improves the understanding of the pH-driven alteration of Sind Bis virus structure.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2012 journal article
Neutron protein crystallography at ultra-low (< 15 K) temperatures
Neutron protein crystallography at ultra-low (< 15 K) temperatures. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 45(4), 686–692.
author keywords: neutron protein crystallography; flash cooling; cryocrystallography
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2012 journal article
Open Conformation of Ezrin Bound to Phosphatidylinositol 4,5-Bisphosphate and to F-actin Revealed by Neutron Scattering
JOURNAL OF BIOLOGICAL CHEMISTRY, 287(44), 37119–37133.
MeSH headings : Actins / chemistry; Amino Acid Substitution; Cytoskeletal Proteins / chemistry; Cytoskeletal Proteins / genetics; Humans; Kinetics; Models, Molecular; Mutagenesis, Site-Directed; Neutron Diffraction; Phosphatidylinositol 4,5-Diphosphate / chemistry; Phosphoproteins / chemistry; Phosphoproteins / genetics; Protein Binding; Protein Structure, Quaternary; Protein Structure, Tertiary; Scattering, Small Angle; Sodium-Hydrogen Exchangers / chemistry; Surface Plasmon Resonance; X-Ray Diffraction
TL;DR:
The study provides the first structural view of the activated ezrin bound to PIP2 and to F-actin, suggesting a possible role of eZrin in regulating the interfacial structure and dynamics between the cell membrane and the underlying actin cytoskeleton.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2012 journal article
Rapid visualization of hydrogen positions in protein neutron crystallographic structures
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 68(Pt 1), 35–41.
MeSH headings : Hydrogen / analysis; Hydrogen / chemistry; Models, Molecular; Neutron Diffraction / methods; Protein Structure, Tertiary; Proteins / chemistry; Time Factors
TL;DR:
Comparison of perdeuterated rubredoxin structures refined against neutron data sets collected over hours and up to 5 d shows that rapid neutron data collection in just 14 h is sufficient to provide the positions of 269 D atoms without ambiguity.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2011 journal article
Molecular and Serological Diagnosis of Bartonella Infection in 61 Dogs from the United States
Journal of Veterinary Internal Medicine, 25(4), 805–810.
author keywords: Bacteria; BAPGM; Bartonella; Blood culture
MeSH headings : Animals; Antibodies, Bacterial / blood; Bartonella / genetics; Bartonella / isolation & purification; Bartonella Infections / blood; Bartonella Infections / diagnosis; Bartonella Infections / microbiology; Bartonella Infections / veterinary; Culture Media; DNA, Bacterial / chemistry; DNA, Bacterial / genetics; Dog Diseases / blood; Dog Diseases / diagnosis; Dog Diseases / microbiology; Dogs; Fluorescent Antibody Technique, Indirect / veterinary; Logistic Models; Multivariate Analysis; Polymerase Chain Reaction / methods; Polymerase Chain Reaction / veterinary; Retrospective Studies
TL;DR:
Dogs were most often infected with B. henselae or B. berkhoffii based on PCR and enrichment culture, coinfection was documented, and various Bartonella species were identified.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018
2011 journal article
Redox-Promoting Protein Motions in Rubredoxin
JOURNAL OF PHYSICAL CHEMISTRY B, 115(28), 8925–8936.
MeSH headings : Computer Simulation; Models, Molecular; Molecular Dynamics Simulation; Oxidation-Reduction; Rubredoxins / chemistry; Static Electricity
TL;DR:
This study reports on the characterization of temperature-activated collective and individual atomic motions of oxidized rubredoxin, a small 53 residue protein from thermophilic Pyrococcus furiosus (RdPf).
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2011 journal article
Scattering functions of Platonic solids
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 44, 545–557.
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Crystallization and preliminary X-ray diffraction analysis of red clover necrotic mosaic virus
ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, 66(Pt 11), 1458–1462.
author keywords: red clover necrotic mosaic virus; dianthoviruses; viruses
MeSH headings : Crystallization; Crystallography, X-Ray; Microscopy, Electron, Transmission; Tombusviridae / chemistry; Tombusviridae / ultrastructure; Virion / chemistry; Virion / ultrastructure
TL;DR:
Red clover necrotic mosaic virus is a species that belongs to the Tombusviridae family of plant viruses with a T = 3 icosahedral capsid and crystals diffracted to better than 4 Å resolution but were very radiation-sensitive, causing rapid decay of the high-resolution reflections.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2010 journal article
The Structure of Sindbis Virus Produced from Vertebrate and Invertebrate Hosts as Determined by Small-Angle Neutron Scattering
JOURNAL OF VIROLOGY, 84(10), 5270–5276.
MeSH headings : Animals; Cell Line; Cricetinae; Culicidae; Scattering, Small Angle; Sindbis Virus / chemistry; Sindbis Virus / growth & development; Virion / chemistry; Virion / isolation & purification
TL;DR:
The first study of the structural differences between Sindbis viruses grown in mammalian and insect cells are reported, which were determined by small-angle neutron scattering (SANS), a nondestructive technique that did not decrease the infectivity of the Sindbis virus particles studied.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2010 journal article
Unambiguous determination of H-atom positions: comparing results from neutron and high-resolution X-ray crystallography
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 66(Pt 5), 558–567.
MeSH headings : Bacterial Proteins / chemistry; Crystallography, X-Ray / methods; Neutron Diffraction / methods; Pyrococcus furiosus / chemistry; Rubredoxins / chemistry; X-Ray Diffraction / methods
TL;DR:
The improved model obtained from joint XN refinement yielded improved electron-density maps, permitting the location of more D atoms than electron- density maps from models refined against X-ray data only.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2009 article
Deuterium Labeling for Neutron Structure-Function-Dynamics Analysis
Micro and Nano Technologies in Bioanalysis, pp. 281–292.
author keywords: Protein; Membrane; Nucleic acid; Deuterium labeling; Cell culture; Over-expression; Deuterium exchange; Crystallography; Reflectometry; Small angle scattering; Contrast variation
MeSH headings : Bacteria / metabolism; Binding Sites; Bioreactors; Crystallography; Deuterium / chemistry; Neutron Diffraction / methods; Proteins / chemistry; Recombinant Proteins / biosynthesis; Recombinant Proteins / chemistry
TL;DR:
Partial, selective, or fully deuteration proteins can be readily produced by endogenous expression of recombinant proteins in bacterial systems that are adapted to growth in D(2)O solution and using selectively deuterated carbon sources.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2008 journal article
Erratum to “New sources and instrumentation for neutrons in biology” [Chem. Phys. 345 (2008) 133–151]
Chemical Physics, 351(1-3), 170.
Sources: Crossref, NC State University Libraries
Added: September 9, 2020
2008 article
New sources and instrumentation for neutrons in biology
Teixeira, S. C. M., Zaccai, G., Ankner, J., Bellissent-Funel, M. C., Bewley, R., Blakeley, M. P., … Weiss, K. (2008, April 18). CHEMICAL PHYSICS, Vol. 345, pp. 133–151.
author keywords: neutron scattering; neutron crystallography; small angle neutron scattering; reflectometry; inelastic neutron scattering; quasi-elastic neutron scattering; proteins; membranes; macromolecular structure and dynamics
TL;DR:
A broad and significant effort towards instrumental and methodological development to facilitate biology experiments at neutron sources worldwide is reviewed.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2008 article
New sources and instrumentation for neutrons in biology (vol 345, pg 133, 2008)
Chemical Physics, Vol. 351, pp. 170–170.
Source: NC State University Libraries
Added: August 6, 2018
2008 journal article
Preliminary neutron crystallographic analysis of selectively CH3-protonated deuterated rubredoxin from Pyrococcus furiosus
ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, 64(Pt 6), 537–540.
MeSH headings : Amino Acid Sequence; Cysteine / chemistry; Deuterium Exchange Measurement; Escherichia coli / genetics; Hydrogen Bonding; Iron / chemistry; Molecular Sequence Data; Neutron Diffraction; Protons; Pyrococcus furiosus / chemistry; Pyrococcus furiosus / genetics; Pyrococcus furiosus / isolation & purification; Rubredoxins / chemistry; Rubredoxins / isolation & purification; Sulfur / chemistry
TL;DR:
Production, crystallization and preliminary neutron analysis of a selectively CH3-protonated deuterated PfRd sample, which provided a high-quality neutron data set that extended to 1.75 A resolution using the new LADI-III instrument at the Institut Laue-Langevin, are reported.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2008 journal article
Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase.
Proceedings of the National Academy of Sciences of the United States of America, 105(6), 1844–1848,
author keywords: enzymatic mechanism; helium cooling; subatomic resolution crystallography; x-ray plus neutrons joint refinement
MeSH headings : Aldehyde Reductase / chemistry; Aldehyde Reductase / metabolism; Catalysis; Models, Molecular; Neutrons; Protons; Quantum Theory; X-Ray Diffraction / methods
TL;DR:
Combined studies of the enzyme human aldose reductase using single-crystal x-ray data, neutron Laue data, and quantum mechanical modeling unveil the internal organization and mobility of the hydrogen bond network that defines the properties of the catalytic engine.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2007 journal article
Expression, purification, assay, and crystal structure of perdeuterated human arginase I
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS, 465(1), 82–89.
MeSH headings : Arginase / chemistry; Arginase / ultrastructure; Computer Simulation; Deuterium / chemistry; Escherichia coli / genetics; Escherichia coli / metabolism; Humans; Models, Chemical; Models, Molecular; Protein Conformation; Protein Engineering; Recombinant Proteins / chemistry; Recombinant Proteins / isolation & purification; Substrate Specificity
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2006 journal article
A preliminary neutron diffraction study of rasburicase, a recombinant urate oxidase enzyme, complexed with 8-azaxanthin.
Structural Biology and Crystallization Communications, 62(Pt 3), 306–309,
MeSH headings : Binding Sites; Crystallization / methods; Deuterium Oxide; Neutron Diffraction / methods; Recombinant Proteins / chemistry; Saccharomyces cerevisiae / metabolism; Urate Oxidase / chemistry; Xanthines / chemistry
TL;DR:
The high quality of the neutron diffraction data collected are suitable for high-resolution structural analysis of rasburicase, which has one of the largest primitive unit-cell volumes and molecular weights so far successfully studied with neutrons.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2006 journal article
A quasi-Laue neutron crystallographic study of d-xylose isomerase
European Biophysics Journal, 35(7), 601–609.
MeSH headings : Aldose-Ketose Isomerases / chemistry; Aldose-Ketose Isomerases / metabolism; Binding Sites; Catalysis; Crystallography, X-Ray; Hydrogen / chemistry; Models, Chemical; Neutron Diffraction; Neutrons; Protein Binding; Streptomyces / enzymology; Xylose / metabolism
TL;DR:
The neutron structure shows unambiguously that residue His 53 is doubly protonated at the active site of d-xylose isomerase, which suggests that the reaction proceeds through an acid catalyzed opening of the sugar ring, which is in accord with the mechanism suggested by Fenn et al.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2006 journal article
Comparison of hydrogen determination with X-ray and neutron crystallography in a human aldose reductase-inhibitor complex.
European Biophysics Journal : EBJ, 35(7), 577–583,
MeSH headings : Aldehyde Reductase / antagonists & inhibitors; Aldehyde Reductase / chemistry; Aldehyde Reductase / metabolism; Binding Sites; Crystallization; Crystallography, X-Ray; Deuterium / chemistry; Humans; Hydrogen / chemistry; Hydrogen Bonding; Models, Molecular; Molecular Structure; NADP / metabolism; Neutron Diffraction; Protein Conformation; Protons
TL;DR:
Both studies enable the determination of protonation states, with a clear advantage for neutrons in the case of less-ordered atoms (B > 5 Å2).
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2006 journal article
Neutron Laue macromolecular crystallography
European Biophysics Journal, 35(7), 611–620.
MeSH headings : Crystallography / trends; Deuterium / chemistry; Forecasting; Hydrogen Bonding; Macromolecular Substances / chemistry; Models, Molecular; Neutron Diffraction; Neutrons
TL;DR:
Improvements in modern molecular biology now allow fully (per)deuterated protein samples to be produced for neutron scattering that essentially eradicate the large—and ultimately limiting—hydrogen incoherent scattering background that has hampered such studies in the past.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2005 journal article
High-resolution neutron protein crystallography with radically small crystal volumes: application of perdeuteration to human aldose reductase.
Biological Crystallography, 61(Pt 10), 1413–1417,
MeSH headings : Aldehyde Reductase / chemistry; Binding Sites; Crystallization; Crystallography; Crystallography, X-Ray / methods; Humans; Hydrogen Bonding; Models, Molecular; Molecular Conformation; Molecular Structure; Neutron Diffraction; Neutrons; Protein Conformation; Protons; Spectrometry, Mass, Electrospray Ionization
TL;DR:
This is the first fully deuterated enzyme of this size to be solved by neutron diffraction and represents a milestone in the field, as the crystal volume is at least one order of magnitude smaller than those usually required for other high-resolution neutron structures determined to date.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2005 journal article
Preliminary neutron diffraction studies of Escherichia coli dihydrofolate reductase bound to the anticancer drug methotrexate.
61(Pt 5), 574–579,
MeSH headings : Antimetabolites, Antineoplastic / chemistry; Antimetabolites, Antineoplastic / metabolism; Crystallization; Deuterium Oxide / chemistry; Escherichia coli / enzymology; Folic Acid Antagonists / chemistry; Folic Acid Antagonists / metabolism; Hydrogen / chemistry; Methotrexate / chemistry; Methotrexate / metabolism; Neutron Diffraction; Plasmids / genetics; Protein Binding; Tetrahydrofolate Dehydrogenase / chemistry; Tetrahydrofolate Dehydrogenase / metabolism
TL;DR:
To better understand the catalytic mechanism of Escherichia coli dihydrofolate reductase (ecDHFR), a neutron diffraction study is under way to directly determine the accurate positions of H atoms within its active site.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2005 journal article
Production and X-ray crystallographic analysis of fully deuterated cytochrome P450cam.
Biological Crystallography, 61(Pt 5), 539–544,
MeSH headings : Camphor 5-Monooxygenase / biosynthesis; Camphor 5-Monooxygenase / chemistry; Camphor 5-Monooxygenase / genetics; Crystallization; Crystallography, X-Ray; Deuterium; Escherichia coli / chemistry; Hydrogen / chemistry; Isotope Labeling; Models, Molecular; Neutrons; Protein Conformation; Pseudomonas putida / enzymology; Water / chemistry
TL;DR:
This work demonstrates that the fully deuterated protein is highly isomorphous with the native (hydrogenated) protein and is appropriate for neutron protein crystallographic analysis.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2004 journal article
Structural Stability and Dynamics of Hydrogenated and Perdeuterated Cytochrome P450cam (CYP101)†
Biochemistry, 43(27), 8744–8753.
MeSH headings : Binding Sites; Camphor 5-Monooxygenase / chemistry; Camphor 5-Monooxygenase / genetics; Camphor 5-Monooxygenase / metabolism; Carbon Monoxide / metabolism; Deuterium / chemistry; Enzyme Stability; Hydrogen / chemistry; Kinetics; Phase Transition; Photolysis; Point Mutation / genetics; Protein Denaturation; Protein Folding; Protein Structure, Secondary; Pseudomonas putida / enzymology; Pseudomonas putida / genetics; Spectroscopy, Fourier Transform Infrared; Temperature
TL;DR:
The analyses presented here show that perdeuterated P450cam is structurally similar to its hydrogenated counterpart, despite its reduced thermal stability, suggesting that information obtained from the neutron structure will be representative of the normal hydrogenated P 450cam.
(via Semantic Scholar)
Source: ORCID
Added: January 6, 2020
2001 journal article
Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine.
Journal of the American Chemical Society, 123(29), 7113–7117,
MeSH headings : Cytosine / chemistry; Free Radicals / chemistry; Hydrogen Bonding; Magnetics; Models, Molecular; Protons; Quantum Theory; Water / chemistry
TL;DR:
The hyperfine couplings of the semirigid 5,6-dihydrocytos-6yl radical computed at the optimized geometry are in good agreement with their experimental counterparts, and proper consideration of environmental effects restores the agreement between computed and experimental couplings for the base anion protonated at N3.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
15. Life on Land
(OpenAlex)
Source: ORCID
Added: January 6, 2020
Employment
Updated: November 6th, 2017 13:41
2015 - present
North Carolina State University Raleigh, NC, US
Associate Professor
Molecular and Structural Biochemistry
2007 - present
Oak Ridge National Laboratory Oak Ridge, TN, US
Instrument Scientist - Macromolecular Crystallography
Neutron Sciences Directorate
2007 - 2015
North Carolina State University Raleigh, NC, US
Assistant Professor
Molecular and Structural Biochemistry
2004 - 2006
Institut Laue-Langevin Grenoble, Rhône-Alpes, FR
Education
Updated: September 24th, 2018 14:14
2000 - 2004
Université Grenoble Alpes Saint-Martin-d'Heres, Rhône-Alpes, FR
Ph. D.
2000 - 2004
European Molecular Biology Laboratory Grenoble, FR
Ph. D.
Funding History
Funding history based on the linked ORCID record. Updated: March 15th, 2017 14:23
grant
September 1, 2011 - August 31, 2017
IGERT: Neutron Scattering for the Science and Engineering of the 21st Century
National Science Foundation - Directorate for Education and Human Resources
grant
August 1, 2009 - July 31, 2013
MRI: Acquisition of a Neutron Single Crystal Diffractometer
National Science Foundation - Directorate for Mathematical & Physical Sciences
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