Works (11)
Updated: November 23rd, 2023 05:00
2023 article
Conformationally Restricted Glycopeptide Backbone Inhibits Gas-Phase H/D Scrambling between Glycan and Peptide Moieties
Code, C., Qiu, D., Solov'yov, I. A., Lee, J.-G., Shin, H.-C., Roland, C., … Jorgensen, T. J. D. (2023, October 26). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.
TL;DR:
The results show that complete scrambling precedes the glycosidic bond cleavage in normal glycopeptides derived from a glycoprotein; i.e., all labile hydrogens have undergone positional randomization prior to loss of the glycan.
(via Semantic Scholar)
open access via doi.org (publisher)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: November 20, 2023
2016 journal article
Comparative Structural and Computational Analysis Supports Eighteen Cellulose Synthases in the Plant Cellulose Synthesis Complex
Scientific Reports, 6(1).
Contributors: B. Nixon *, K. Mansouri n, A. Singh n, J. Du *, J. Davis n, n, E. Slabaugh n, V. Vandavasi *
MeSH headings : Cellulose / biosynthesis; Cellulose / chemistry; Glucosyltransferases / chemistry; Models, Molecular; Plant Proteins / chemistry; Protein Domains; Protein Folding; Protein Structure, Quaternary
TL;DR:
Improved transmission electron microscopy images and image averages of the rosette-type CSC are obtained, revealing the frequent triangularity and average cross-sectional area in the plasma membrane of its individual lobes and multifaceted data support a rosettes CSC with 18 CESAs that mediates the synthesis of a fundamental microfibril composed of 18 glucan chains.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries, Crossref
Added: August 6, 2018
2010 journal article
Dimerization free energy of Vancomycin-group antibiotics and the cooperative effect: A density functional approach
International Journal of Quantum Chemistry, 110(15), 2894–2902.
Source: NC State University Libraries
Added: August 6, 2018
2010 journal article
Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation
International Journal of Quantum Chemistry, 110(15), 2865–2879.
Source: NC State University Libraries
Added: August 6, 2018
2008 journal article
Structural determination of large molecules through the reassembly of optimized fragments
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 27(3), 364–375.
author keywords: Divide and conquer; Geometry optimization; Ab initio; FORM
MeSH headings : Alanine / chemistry; Algorithms; Alkanes / chemistry; Models, Molecular; Organic Chemicals / chemistry; Particle Size
TL;DR:
It is found that FORM can predict the structure of these molecules with an acceptable accuracy, all at a computational cost that is 2-11 times less than conventional quantum mechanical methods at the Hartree-Fock (HF), density functional theory (DFT) and MP2 level of accuracy.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2007 journal article
Theoretical investigation of the interaction of glycine with diamond C(100) and C(111) (2x1) surfaces
JOURNAL OF PHYSICAL CHEMISTRY C, 111(34), 12760–12767.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2006 journal article
Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations
JOURNAL OF PHYSICAL CHEMISTRY B, 110(5), 2325–2331.
MeSH headings : Computational Biology; Computer Simulation; Formates / chemistry; Hydrogen / chemistry; Models, Molecular; Oxygen / chemistry; Protons; Solvents / chemistry; Thermodynamics; Time Factors
TL;DR:
The microscopics of deprotonation and reprotonation of formic acid reveal the key role played by nearby water molecules in catalyzing the reactions, and reveal barriers similar to that obtained with the constrained free-energy calculation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2005 journal article
Quantum simulations of the structure and binding of glycopeptide antibiotic aglycons to cell wall analogues
JOURNAL OF PHYSICAL CHEMISTRY B, 109(43), 20588–20596.
MeSH headings : Anti-Bacterial Agents / chemistry; Anti-Bacterial Agents / metabolism; Binding Sites; Cell Wall / metabolism; Computer Simulation; Dipeptides; Drug Resistance, Bacterial; Glycopeptides / chemistry; Glycopeptides / metabolism; Models, Molecular; Protein Conformation; Quantum Theory; Staphylococcus aureus / drug effects; Vancomycin / chemistry; Vancomycin / pharmacology
TL;DR:
An extensive first principles investigation of the binding of vancomycin, avoparcin, teicoplanin, and ristocetin aglycons with dipetides with Dipetides, in liquid as well as gas phase finds the order of Gly and d-Ala binding is reversed in solution.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2004 journal article
Black brane world from gravitating half sigma-lump
Journal of High Energy Physics, (1).
Source: NC State University Libraries
Added: August 6, 2018
2004 journal article
First principles investigation of vancomycin and teicoplanin binding to bacterial cell wall termini
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(27), 8384–8385.
MeSH headings : Alanine / analogs & derivatives; Alanine / metabolism; Anti-Bacterial Agents / metabolism; Anti-Bacterial Agents / pharmacology; Bacteria / drug effects; Bacteria / metabolism; Cell Wall / drug effects; Cell Wall / metabolism; Dipeptides / metabolism; Kinetics; Lactates / metabolism; Teicoplanin / metabolism; Teicoplanin / pharmacology; Thermodynamics; Vancomycin / metabolism; Vancomycin / pharmacology
TL;DR:
An extensive first principles investigation of the binding of vancomycin and teicoplanin with d-Ala-d-Lac (characteristic of VREs and non-VREs) was found to be stronger by about 3-5 kcal/mol and due primarily to the oxygen-oxygen lone-pair repulsion characteristic of the antibiotic/d-AlA-d.Lac complex.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2003 journal article
An efficient method to compute partial atomic charges of large molecules using reassociation of fragments
Bulletin of the Korean Chemical Society, 24(3), 369–376.
Source: NC State University Libraries
Added: August 6, 2018
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