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Prediction of octanol-water partition coefficients for the SAMPL6-$$log P$$logP molecules using molecular dynamics simulations with OPLS-AA,AMBER and CHARMM force fields |
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| Authors: | Fan Shujie Iorga Bogdan I. Beckstein Oliver |
| Affiliation: | 1.Department of Physics, Arizona State University, P.O. Box 871504, Tempe, AZ, 85287-1504, USA ;2.Institut de Chimie des Substances Naturelles, CNRS UPR 2301, Université Paris-Saclay, Labex LERMIT, 1 Avenue de la Terrasse, 91198, Gif-sur-Yvette, France ;3.Department of Physics and Center for Biological Physics, Arizona State University, P.O. Box 871504, Tempe, AZ, 85287-1504, USA ; |
| Abstract: | Journal of Computer-Aided Molecular Design - All-atom molecular dynamics simulations with stratified alchemical free energy calculations were used to predict the octanol-water partition coefficient... |
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