The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.
about
Blind prediction of solvation free energies from the SAMPL4 challenge.Determination of the binding mode for anti-inflammatory natural product xanthohumol with myeloid differentiation protein 2.Bayesian Model Averaging for Ensemble-Based Estimates of Solvation-Free Energies.Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.
P2860
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.
description
2014 nî lūn-bûn
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2014年の論文
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2014年論文
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2014年論文
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2014年論文
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2014年論文
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name
The SAMPL4 hydration challenge ...... olecular dynamics simulations.
@en
The SAMPL4 hydration challenge ...... olecular dynamics simulations.
@nl
type
label
The SAMPL4 hydration challenge ...... olecular dynamics simulations.
@en
The SAMPL4 hydration challenge ...... olecular dynamics simulations.
@nl
prefLabel
The SAMPL4 hydration challenge ...... olecular dynamics simulations.
@en
The SAMPL4 hydration challenge ...... olecular dynamics simulations.
@nl
P2093
P2860
P1476
The SAMPL4 hydration challenge ...... olecular dynamics simulations.
@en
P2093
Andrew T Fenley
Hari S Muddana
Michael K Gilson
Neil V Sapra
P2860
P2888
P304
P356
10.1007/S10822-014-9714-6
P577
2014-01-30T00:00:00Z