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Prediction of octanol-water partition coefficients for the SAMPL6-$$\log P$$ molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields

Crossref DOI link: https://doi.org/10.1007/s10822-019-00267-z

Published Online: 2020-01-20

Published Print: 2020-05

Update policy: https://doi.org/10.1007/springer_crossmark_policy

Authors

Fan, Shujie

Iorga, Bogdan I. https://orcid.org/0000-0003-0392-1350
Beckstein, Oliver https://orcid.org/0000-0003-1340-0831
Funding

Funding for this research was provided by:

National Institute Of General Medical Sciences of the National Institutes of Health (R01GM118772)

National Institute Of General Medical Sciences of the National Institutes of Health (R01GM125081)

French National Research Agency (ANR-10-LABX-33 (LabEx LERMIT))

French National Research Agency (ANR-14-JAMR-0002-03 (JPIAMR))

Région Ile-de-France (DIM MAL-INF)
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Text and Data Mining valid from 2020-01-20

Version of Record valid from 2020-01-20
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Article History

Received: 16 October 2019

Accepted: 27 November 2019

First Online: 20 January 2020

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