Efficient treatment of solvation shells in 3D molecular theory of solvation.
about
Competitive interaction of monovalent cations with DNA from 3D-RISM.Ion counting from explicit-solvent simulations and 3D-RISM.Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules.Small molecule hydration energy and entropy from 3D-RISM.Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.3D RISM theory with fast reciprocal-space electrostatics.Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: accelerating with advanced extrapolation of effective solvation forces.Aqueous interaction site integral-equation theory that exactly takes into account intramolecular correlations.3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions
P2860
Q36676664-BFFDC1F8-E6C7-4C15-B51C-FE830882CE03Q37621655-74C9D11D-0B28-400C-AB0E-08BF2E32A9BAQ38412711-70AFE7AE-378E-4DCA-AEC6-0ABF9B385C3AQ39638964-E300E39D-BDA4-4596-9E2B-0DCE9E578267Q47611420-BC057DAE-147E-48BF-AD6C-83856BAE6BB5Q50944637-FAC24672-9EB5-4A9D-BE0A-07838EE2BD0CQ51126779-81FFF96F-CAB5-457D-9A0A-B1BD66E5BB83Q51308436-A4073785-F67D-4BF5-9ABF-A9D356485570Q57986423-781ED60B-9FA0-4075-8BC8-728B434E0A9F
P2860
Efficient treatment of solvation shells in 3D molecular theory of solvation.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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name
Efficient treatment of solvation shells in 3D molecular theory of solvation.
@en
Efficient treatment of solvation shells in 3D molecular theory of solvation.
@nl
type
label
Efficient treatment of solvation shells in 3D molecular theory of solvation.
@en
Efficient treatment of solvation shells in 3D molecular theory of solvation.
@nl
prefLabel
Efficient treatment of solvation shells in 3D molecular theory of solvation.
@en
Efficient treatment of solvation shells in 3D molecular theory of solvation.
@nl
P2860
P356
P1476
Efficient treatment of solvation shells in 3D molecular theory of solvation.
@en
P2093
Andriy Kovalenko
Bhalchandra S Pujari
P2860
P304
P356
10.1002/JCC.22974
P577
2012-04-20T00:00:00Z