Sort by
Items per page

Send to

Choose Destination

Search results

Items: 6


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;:.


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.


Ion energy distribution function in dual-frequency rf capacitively coupled discharges: analytical model.

Olevanov M, Proshina O, Rakhimova T, Voloshin D.

Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Aug;78(2 Pt 2):026404. Epub 2008 Aug 12.


Application of a polarizable force field to calculations of relative protein-ligand binding affinities.

Khoruzhii O, Donchev AG, Galkin N, Illarionov A, Olevanov M, Ozrin V, Queen C, Tarasov V.

Proc Natl Acad Sci U S A. 2008 Jul 29;105(30):10378-83. doi: 10.1073/pnas.0803847105. Epub 2008 Jul 24.


Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase.

Donchev AG, Galkin NG, Illarionov AA, Khoruzhii OV, Olevanov MA, Ozrin VD, Pereyaslavets LB, Tarasov VI.

J Comput Chem. 2008 Jun;29(8):1242-9.


Water properties from first principles: simulations by a general-purpose quantum mechanical polarizable force field.

Donchev AG, Galkin NG, Illarionov AA, Khoruzhii OV, Olevanov MA, Ozrin VD, Subbotin MV, Tarasov VI.

Proc Natl Acad Sci U S A. 2006 Jun 6;103(23):8613-7. Epub 2006 May 24.

Supplemental Content

Loading ...
Support Center