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

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

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

http://www.wikidata.org/entity/Q38813544

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Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations 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.

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P2860

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

http://www.wikidata.org/entity/Q38813544

description

2016 nî lūn-bûn

@nan

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

2016年论文

@zh

2016年论文

@zh-cn

name

Measuring experimental cyclohe ...... ents for the SAMPL5 challenge.

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type

label

Measuring experimental cyclohe ...... ents for the SAMPL5 challenge.

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prefLabel

Measuring experimental cyclohe ...... ents for the SAMPL5 challenge.

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S10822-016-9971-7

P1433

Journal of Computer - Aided Molecular Design

P1476

Measuring experimental cyclohe ...... ents for the SAMPL5 challenge.

@en

P2093

Ariën S Rustenburg

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

Baiwei Lin

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

Daniel F Ortwine

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

David L Mobley

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

Jianwen A Feng

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

Justin Dancer

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

P2860

Confidence limits, error bars and method comparison in molecular modeling. Part 1: the calculation of confidence intervals

Modeling error in experimental assays using the bootstrap principle: understanding discrepancies between assays using different dispensing technologies.

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

Tracing changes in protonation: a prerequisite to factorize thermodynamic data of inhibitor binding to aldose reductase.

Let's not forget tautomers.

Extending pKa prediction accuracy: high-throughput pKa measurements to understand pKa modulation of new chemical series.

The SAMPL4 host-guest blind prediction challenge: an overview.

Blind prediction of solvation free energies from the SAMPL4 challenge.

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

Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds.

P2888

s10822-016-9971-7

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945-958

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scholarly article

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10.1007/S10822-016-9971-7

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11

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30

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John D. Chodera

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2016-10-07T00:00:00Z

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27718028

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5209288

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