Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations
about
Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsRole of magnesium ions in the reaction mechanism at the interface between Tm1631 protein and its DNA ligand.Computing the Free Energy along a Reaction Coordinate Using Rigid Body DynamicsMultiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulationsComputation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsComputing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.Hamiltonian Monte Carlo with Constrained Molecular Dynamics as Gibbs Sampling.Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation.Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challengeStructure and dynamics of the fibronectin-III domains of Aplysia californica cell adhesion molecules
P2860
Q26749162-A5632670-1C65-49A5-AE06-D1ECA250C5C4Q27331029-73B5BC54-9255-4A52-88E5-3D654EEBADE3Q34337357-0EECAD68-7497-4D4F-AB17-EFAC523EB380Q35157925-A94EDD24-9410-4A17-87A4-D7148D6FDA8EQ36521005-8C87872A-CBB3-43C6-AF73-33BC22ED0AFEQ37607031-F87D88D3-74AA-4B74-A485-53B636A58E36Q42382077-C46E84B4-6D54-41D4-8A27-731552A6882AQ47939336-6E437CAE-630E-471D-89BD-93138CE88A66Q48054294-218C35D8-A165-4A1F-8DFC-AF7C22EA0AF9Q48054550-ECCD20E7-D9FB-4D40-917D-D869854F2B5AQ48788986-AA0EF47C-3267-4CB1-A885-CC0D89AC3EB0Q57397675-9D4F69D1-2D90-46E4-BFA2-21CE081909D6Q57951666-C0839A94-7450-46D4-8821-0CB2F410C28E
P2860
Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations
description
2014 nî lūn-bûn
@nan
2014 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
name
Correcting for the free energy ...... molecular dynamics simulations
@ast
Correcting for the free energy ...... molecular dynamics simulations
@en
type
label
Correcting for the free energy ...... molecular dynamics simulations
@ast
Correcting for the free energy ...... molecular dynamics simulations
@en
prefLabel
Correcting for the free energy ...... molecular dynamics simulations
@ast
Correcting for the free energy ...... molecular dynamics simulations
@en
P2860
P1476
Correcting for the free energy ...... molecular dynamics simulations
@en
P2093
Bernard R Brooks
P2860
P304
P356
10.1016/J.BBAGEN.2014.09.001
P407
P577
2014-09-16T00:00:00Z