Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field
about
Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.Ligandbook: an online repository for small and drug-like molecule force field parameters.Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4Bayesian Model Averaging for Ensemble-Based Estimates of Solvation-Free Energies.An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsExtended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies.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 challengePrediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field
P2860
Q31125942-0B475451-D81B-49C0-8181-20DECF01E982Q33735432-F7E70A96-8E86-4535-A400-F6F443B78BDAQ34351290-345536E9-9A7D-4CEE-951B-8299AF1E0AC8Q38783032-D47EB65B-5CF3-431D-A159-42E5321C7F2DQ42382077-FA3D3986-DC16-4F3B-A8C6-7F3BA40850EAQ43524484-C9955B40-DDE8-4F15-BADC-8B7C4A7D013DQ57397675-03573D50-8D57-4169-A709-0B8CA956C603Q58048721-83350169-C07C-4A5C-B98E-424EC75090D8
P2860
Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field
description
article
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 2011
@uk
name
Prediction of hydration free e ...... s with the OPLS-AA force field
@en
Prediction of hydration free e ...... s with the OPLS-AA force field
@nl
type
label
Prediction of hydration free e ...... s with the OPLS-AA force field
@en
Prediction of hydration free e ...... s with the OPLS-AA force field
@nl
prefLabel
Prediction of hydration free e ...... s with the OPLS-AA force field
@en
Prediction of hydration free e ...... s with the OPLS-AA force field
@nl
P2860
P1476
Prediction of hydration free e ...... s with the OPLS-AA force field
@en
P2093
Bogdan I. Iorga
Oliver Beckstein
P2860
P2888
P304
P356
10.1007/S10822-011-9527-9
P577
2011-12-21T00:00:00Z