Works matching IS 0920654X AND DT 2016 AND VI 30 AND IP 11
Results: 17
Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 959, doi. 10.1007/s10822-016-9927-y
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- Article
Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1019, doi. 10.1007/s10822-016-9928-x
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- Article
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 challenge.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 989, doi. 10.1007/s10822-016-9936-x
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The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p K , and cyclohexane-water log D.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1035, doi. 10.1007/s10822-016-9939-7
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- Article
Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1007, doi. 10.1007/s10822-016-9945-9
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- Article
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1115, doi. 10.1007/s10822-016-9947-7
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- Article
Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1045, doi. 10.1007/s10822-016-9949-5
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- Article
Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1059, doi. 10.1007/s10822-016-9950-z
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- Article
Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1079, doi. 10.1007/s10822-016-9951-y
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- Article
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 927, doi. 10.1007/s10822-016-9954-8
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- Article
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p K corrections.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1087, doi. 10.1007/s10822-016-9955-7
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- Article
Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 977, doi. 10.1007/s10822-016-9958-4
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- Article
Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1067, doi. 10.1007/s10822-016-9961-9
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- Article
Partition coefficients for the SAMPL5 challenge using transfer free energies.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1129, doi. 10.1007/s10822-016-9964-6
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- Article
Blinded predictions of distribution coefficients in the SAMPL5 challenge.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1101, doi. 10.1007/s10822-016-9969-1
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- Article
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 945, doi. 10.1007/s10822-016-9971-7
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- Article
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 969, doi. 10.1007/s10822-016-9926-z
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- Article