Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

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Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection.

P2860

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P2860

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

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http://www.wikidata.org/entity/Q39449581

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2016 nî lūn-bûn

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2016年の論文

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年學術文章

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2016年學術文章

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2016年學術文章

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name

Predicting cyclohexane/water d ...... D and the SMD solvation model.

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Predicting cyclohexane/water d ...... D and the SMD solvation model.

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Item

label

Predicting cyclohexane/water d ...... D and the SMD solvation model.

@en

Predicting cyclohexane/water d ...... D and the SMD solvation model.

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prefLabel

Predicting cyclohexane/water d ...... D and the SMD solvation model.

@en

Predicting cyclohexane/water d ...... D and the SMD solvation model.

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P1476

Predicting cyclohexane/water d ...... D and the SMD solvation model.

@en

P2093

Andrew S Paluch

http://www.w3.org/2001/XMLSchema#string

Jeremy R Phifer

http://www.w3.org/2001/XMLSchema#string

Samantha M Bozada

http://www.w3.org/2001/XMLSchema#string

Sebastian Diaz-Rodriguez

http://www.w3.org/2001/XMLSchema#string

P2860

VMD: visual molecular dynamics

Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.

Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

Using MD Simulations To Calculate How Solvents Modulate Solubility.

Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.

Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds.

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.

Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds.

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

P2888

s10822-016-9945-9

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1007-1017

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scholarly article

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10.1007/S10822-016-9945-9

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2016-08-26T00:00:00Z

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27565796

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Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

about

P2860

P2860

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

description

name

type

label

prefLabel

P1433

P1476

P2093

P2860

P2888

P304

P31

P356

P433

P478

P577

P698

P356

P1433

P1476

P2093

P2860

P2888

P304

P31

P356

P433

P478

P577

P698