Works (11)
Updated: July 7th, 2023 21:17
2017 journal article
Binding of Copper and Cisplatin to Atox1 Is Mediated by Glutathione through the Formation of Metal–Sulfur Clusters
Biochemistry, 56(24), 3129–3141.
MeSH headings : Binding Sites; Cisplatin / chemistry; Cisplatin / metabolism; Copper / chemistry; Copper / metabolism; Copper Transport Proteins; Glutathione / chemistry; Glutathione / metabolism; Metallochaperones / chemistry; Metallochaperones / isolation & purification; Metallochaperones / metabolism; Molecular Chaperones; Molecular Conformation; Molecular Dynamics Simulation; Monte Carlo Method; Oxidation-Reduction; Platinum / chemistry; Platinum / metabolism; Sulfur / chemistry; Sulfur / metabolism
TL;DR:
Analysis of simultaneous binding of copper and cisplatin to Atox1 under physiological conditions shows that both metals are bound to the protein through copper-sulfur-platinum bridges.
(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
2017 journal article
Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation
Nanoscale, 9(4), 1687–1698.
TL;DR:
A clear atomistic picture emerges about the mechanisms involved in glucose and ethylene sensing: semiconducting nanotubes exhibit good sensitivities in both cases, and the current through metallic nanot tubes is only weakly affected by analyte attachment.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2016 journal article
Mechanisms of NH3 and NO2 detection in carbon-nanotube-based sensors: An ab initio investigation
Carbon, 101, 177–183.
open access via manuscript.elsevier.com (publisher PDF)
Sources: NC State University Libraries, Crossref, NC State University Libraries
Added: August 6, 2018
2015 journal article
Enzymatic Mechanism of Copper-Containing Nitrite Reductase
Biochemistry, 54(5), 1233–1242.
MeSH headings : Achromobacter / enzymology; Achromobacter / genetics; Bacterial Proteins / chemistry; Bacterial Proteins / genetics; Bacterial Proteins / metabolism; Copper / chemistry; Copper / metabolism; Nitric Oxide / chemistry; Nitric Oxide / genetics; Nitric Oxide / metabolism; Nitrite Reductases / chemistry; Nitrite Reductases / genetics; Nitrite Reductases / metabolism; Oxidation-Reduction
TL;DR:
First-principles calculations are carried out and it is shown that the available structural data are consistent only with a single mechanism, and the origins of the two protons necessary for the enzymatic function are identified.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2011 journal article
Mechanism of copper(II)-induced misfolding of Parkinson's disease protein
Scientific Reports, 1.
Source: NC State University Libraries
Added: August 6, 2018
2010 journal article
Insights into prion protein function from atomistic simulations
PRION, 4(1), 13–19.
author keywords: prion; PrP; copper; attachment; function; ab initio; DFT
MeSH headings : Animals; Binding Sites; Computer Simulation; Copper / metabolism; Humans; Models, Molecular; Prions / chemistry; Prions / metabolism
TL;DR:
The results of recent ab initio calculations of copper-prion protein interactions focusing on the recently discovered concentration-dependent binding modes in the octarepeat region of this protein demonstrate the predictive power and applicability of abinitio simulations for studies of metal-biomolecular complexes.
(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
2009 journal article
Functional implications of multistage copper binding to the prion protein
Proceedings of the National Academy of Sciences, 106(28), 11576–11581.
author keywords: copper attachment; hybrid DFT; misfolding; neurodegenerative diseases; metalloprotein
TL;DR:
The results show that copper attachment leads to rearrangement of the structure of the Cu-bonded octarepeat region and to development of turns in areas separating copper-bound residues that make the flexible N-terminal domain more rigid and thus more resistant to misfolding, suggesting that copper binding plays a beneficial role in the initial stages of prion diseases.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2008 journal article
Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
Journal of Chemical Physics, 128(1).
Source: NC State University Libraries
Added: August 6, 2018
2008 journal article
Recent developments and applications of the real-space multigrid method
Journal of Physics. Condensed Matter, 20(29).
Source: NC State University Libraries
Added: August 6, 2018
2007 journal article
Implementation of ultrasoft pseudopotentials in large-scale grid-based electronic structure calculations
PHYSICAL REVIEW B, 76(8).
TL;DR:
Algorithms and procedures used to achieve an effective implementation in the real-space multigrid code are described, and test results for first-row diatomics, bulk transition metals, and energy-conserving quantum molecular dynamics of water are provided.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Systems of C-60 molecules inside (10,10) and (15,15) nanotube: A Monte Carlo study
PHYSICAL REVIEW B, 68(8).
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
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