Detailed considerations for a balanced and broadly applicable force field: a study of substituted benzenes modeled with OPLS-AA.
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Validating CHARMM parameters and exploring charge distribution rules in structure-based drug designA new view of the bacterial cytosol environmentPolarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride IonCoiled coils at the edge of configurational heterogeneity. Structural analyses of parallel and antiparallel homotetrameric coiled coils reveal configurational sensitivity to a single solvent-exposed amino acid substitutionPerspective on Free-Energy Perturbation Calculations for Chemical EquilibriaApplication of Molecular Dynamics Simulations in Molecular Property Prediction I: Density and Heat of Vaporization.Prediction of 1-octanol-water and air-water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations.Prediction of then-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation
P2860
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P2860
Detailed considerations for a balanced and broadly applicable force field: a study of substituted benzenes modeled with OPLS-AA.
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Detailed considerations for a ...... benzenes modeled with OPLS-AA.
@en
Detailed considerations for a ...... benzenes modeled with OPLS-AA.
@nl
type
label
Detailed considerations for a ...... benzenes modeled with OPLS-AA.
@en
Detailed considerations for a ...... benzenes modeled with OPLS-AA.
@nl
prefLabel
Detailed considerations for a ...... benzenes modeled with OPLS-AA.
@en
Detailed considerations for a ...... benzenes modeled with OPLS-AA.
@nl
P356
P1476
Detailed considerations for a ...... benzenes modeled with OPLS-AA.
@en
P2093
Charles L Brooks
Daniel J Price
P304
P356
10.1002/JCC.20284
P577
2005-11-01T00:00:00Z