Computational scheme for pH-dependent binding free energy calculation with explicit solvent.
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Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor.Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems.Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.Critical test of isotropic periodic sum techniques with group-based cut-off schemes.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 challengeA fast and accurate computational method for the linear-combination-based isotropic periodic sum
P2860
Q37737372-9646E288-C343-4AA0-8C48-E5FD3DA17AEBQ42723893-D480267D-308E-4931-8A26-02B7AFF5B1A9Q44875489-734653A0-C30F-47B0-8A54-21F811A64848Q47567557-5998A683-65B4-408B-98C0-CA67BC634AE1Q54952352-F1CFCD36-307D-4C13-AD91-CE7052EB5BF2Q57397675-737C373D-9149-40E9-8D80-E9ACAD8BA06BQ58795948-6D173BF1-39B7-4D42-8A49-855948EEC777
P2860
Computational scheme for pH-dependent binding free energy calculation with explicit solvent.
description
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2015年の論文
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2015年論文
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2015年論文
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2015年論文
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name
Computational scheme for pH-de ...... ulation with explicit solvent.
@en
type
label
Computational scheme for pH-de ...... ulation with explicit solvent.
@en
prefLabel
Computational scheme for pH-de ...... ulation with explicit solvent.
@en
P2860
P356
P1433
P1476
Computational scheme for pH-de ...... ulation with explicit solvent.
@en
P2093
Benjamin T Miller
Bernard R Brooks
P2860
P304
P356
10.1002/PRO.2755
P50
P577
2015-07-18T00:00:00Z