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Items: 2

1.

On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations.

Pereyaslavets L, Kurnikov I, Kamath G, Butin O, Illarionov A, Leontyev I, Olevanov M, Levitt M, Kornberg RD, Fain B.

Proc Natl Acad Sci U S A. 2018 Sep 4;115(36):8878-8882. doi: 10.1073/pnas.1806064115. Epub 2018 Aug 20. Erratum in: Proc Natl Acad Sci U S A. 2018 Sep 17;:.

2.

Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.

Kamath G, Kurnikov I, Fain B, Leontyev I, Illarionov A, Butin O, Olevanov M, Pereyaslavets L.

J Comput Aided Mol Des. 2016 Nov;30(11):977-988. doi: 10.1007/s10822-016-9958-4. Epub 2016 Sep 1.

PMID:
27585472

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