Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations.
about
QM/MM molecular dynamics studies of metal binding proteinsNuclear magnetic resonance signal chemical shifts and molecular simulations: a multidisciplinary approach to modeling copper protein structures.Structural prediction of a rhodamine-based biosensor and comparison with biophysical data.Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral MethodologyPhosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism.Interaction of antibacterial compounds with RND efflux pumps in Pseudomonas aeruginosaMolecular simulations of protein dynamics: new windows on mechanisms in biology.Biomolecular simulation and modelling: status, progress and prospects.Theoretical studies of RNA catalysis: hybrid QM/MM methods and their comparison with MD and QM.Common mechanistic features among metallo-beta-lactamases: a computational study of Aeromonas hydrophila CphA enzyme.Computational molecular biology approaches to ligand-target interactions.Computational enzymatic catalysis--clarifying enzymatic mechanisms with the help of computers.Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides.Structural biology of cisplatin complexes with cellular targets: the adduct with human copper chaperone atox1 in aqueous solution.Mechanistic insights on the reduction of glutathione disulfide by protein disulfide isomerase.Platination of the copper transporter ATP7A involved in anticancer drug resistance.The conformational flexibility of nucleic acid bases paired in gas phase: a Car-Parrinello molecular dynamics study.The mechanism of hydrogen uptake in [NiFe] hydrogenase: first-principles molecular dynamics investigation of a model compound.Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanismsApplications of Potential Energy Surfaces in the Study of Enzymatic Reactions
P2860
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P2860
Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Investigating biological syste ...... olecular dynamics simulations.
@en
type
label
Investigating biological syste ...... olecular dynamics simulations.
@en
prefLabel
Investigating biological syste ...... olecular dynamics simulations.
@en
P50
P1476
Investigating biological syste ...... olecular dynamics simulations.
@en
P2093
Matteo Dal Peraro
Simone Raugei
P304
P356
10.1016/J.SBI.2007.03.018
P577
2007-04-06T00:00:00Z