DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
about
Joint diffraction and modeling approach to the structure of liquid aluminaSubstrate specificity of fluoroacetate dehalogenase: an insight from crystallographic analysis, fluorescence spectroscopy, and theoretical computationsVisualizing phosphodiester-bond hydrolysis by an endonucleaseMechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modelingDynamics-function correlation in Cu, Zn superoxide dismutase: a spectroscopic and molecular dynamics simulation studyIncorporation of local structure into kriging models for the prediction of atomistic properties in the water decamerStructure of the floating water bridge and water in an electric fieldExploring global motions and correlations in the ribosome.HIV-1 protease substrate binding and product release pathways explored with coarse-grained molecular dynamics.Nuclear magnetic resonance relaxometry of water in two and quasi-two dimensions.Model for the interpretation of nuclear magnetic resonance relaxometry of hydrated porous silicate materials.A computational study of the closed and open states of the influenza a M2 proton channel.Structural and functional characterization of a cold-adapted stand-alone TPM domain reveals a relationship between dynamics and phosphatase activity.A Lennard-Jones plus Coulomb potential for Al3+ ions in aqueous solutions.Role of protein interactions in defining HIV-1 viral capsid shape and stability: a coarse-grained analysis.Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study.A coarse-grained model for amorphous and crystalline fatty acidsOn the investigation of coarse-grained models for water: balancing computational efficiency and the retention of structural properties.Molecular recognition and binding of thermal hysteresis proteins to ice.Simulation of nanoparticle permeation through a lipid membrane.Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).Protons may leak through pure lipid bilayers via a concerted mechanism.Lipid nanotechnologyMolten uranium dioxide structure and dynamics.Unwrapping of nucleosomal DNA ends: a multiscale molecular dynamics studyCoupled electron transfer and proton hopping in the final step of CYP19-catalyzed androgen aromatizationAntifreeze proteins at the ice/water interface: three calculated discriminating properties for orientation of type I proteins.Proton transport behavior through the influenza A M2 channel: insights from molecular simulation.The sense of balance in humans: Structural features of otoconia and their response to linear acceleration.A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide:GalNAc transferase-T2Aminoacyl-tRNA substrate and enzyme backbone atoms contribute to translational quality control by YbaKREACH coarse-grained biomolecular simulation: transferability between different protein structural classes.Nanodomain fragmentation and local rearrangements in CdSe under pressureHow Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase.Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase.Coarse-grained models reveal functional dynamics--II. Molecular dynamics simulation at the coarse-grained level--theories and biological applications.Local structure of dilute aqueous DMSO solutions, as seen from molecular dynamics simulations.A redox-mediated Kemp eliminase.Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study.Mori-Zwanzig theory for dissipative forces in coarse-grained dynamics in the Markov limit.
P2860
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P2860
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
description
1996 nî lūn-bûn
@nan
1996年の論文
@ja
1996年学术文章
@wuu
1996年学术文章
@zh
1996年学术文章
@zh-cn
1996年学术文章
@zh-hans
1996年学术文章
@zh-my
1996年学术文章
@zh-sg
1996年學術文章
@yue
1996年學術文章
@zh-hant
name
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
@en
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
@nl
type
label
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
@en
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
@nl
prefLabel
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
@en
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
@nl
P1476
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
@en
P2093
P304
P356
10.1016/S0263-7855(96)00043-4
P577
1996-06-01T00:00:00Z