Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
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Blinded predictions of distribution coefficients in the SAMPL5 challengeLessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.Predicting Binding Free Energies: Frontiers and Benchmarks.Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.How Water's Properties Are Encoded in Its Molecular Structure and Energies.SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.Metabolism and hydrophilicity of the polarised 'Janus face' all-cis tetrafluorocyclohexyl ring, a candidate motif for drug discovery.Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges
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Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
description
2016 nî lūn-bûn
@nan
2016 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2016 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
name
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@ast
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@en
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@nl
type
label
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@ast
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@en
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@nl
prefLabel
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@ast
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@en
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@nl
P2093
P2860
P50
P1476
Blind prediction of cyclohexan ...... nts from the SAMPL5 challenge.
@en
P2093
Caitlin C Bannan
Michael K Gilson
Michael R Shirts
P2860
P2888
P304
P356
10.1007/S10822-016-9954-8
P577
2016-09-27T00:00:00Z