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.
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Implicit solvent methods for free energy estimation.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.SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions
P2860
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.
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Multiple time step molecular d ...... of effective solvation forces.
@en
Multiple time step molecular d ...... of effective solvation forces.
@nl
type
label
Multiple time step molecular d ...... of effective solvation forces.
@en
Multiple time step molecular d ...... of effective solvation forces.
@nl
prefLabel
Multiple time step molecular d ...... of effective solvation forces.
@en
Multiple time step molecular d ...... of effective solvation forces.
@nl
P2860
P356
P1476
Multiple time step molecular d ...... of effective solvation forces.
@en
P2093
Andriy Kovalenko
Igor Omelyan
P2860
P304
P356
10.1063/1.4848716
P407
P577
2013-12-01T00:00:00Z