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

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

Published:2020-01-20 Issue:5 Volume:34 Page:543-560
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Fan Shujie,Iorga Bogdan I.^ORCID,Beckstein Oliver^ORCID

Funder

National Institute Of General Medical Sciences of the National Institutes of Health

French National Research Agency

Région Ile-de-France

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

http://link.springer.com/content/pdf/10.1007/s10822-019-00267-z.pdf

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4. Bannan CC, Burley KH, Chiu M, Shirts MR, Gilson MK, Mobley DL (2016) Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge. J Comput Aided Mol Des 30(11):927–944. https://doi.org/10.1007/s10822-016-9954-8

5. Işık M, Levorse D, Mobley DL, Rhodes T, Chodera JD (2020) Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge. J Comput Aided Mol Des. https://doi.org/10.1007/s10822-019-00271-3

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