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Publications & NEws

selected publications

Pereyaslavets, L., Kurnikov, I., Kamath, G., Butin, O., Illarionov, A., Leontyev, I., Olevanov, M., Levitt, M., Kornberg, R.D., & Fain, B. (2018). On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations. Proceedings of the National Academy of Sciences, 115 (36), 8878-8882.

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Kamath, G., Kurnikov, I., Fain, B., Leontyev, I., Illarionov, A., Butin, O., Olevanov, M., Pereyaslavets, L. (2016). Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields. Journal of Computer-Aided Molecular Design, 30 (11), 977–988.


Khoruzhii, O., Butin, O., Illarionov, A., Leontyev, I., Olevanov, M., Ozrin, V., Pereyaslavets, L., Fain, B. (2014). Polarizable Force Fields for Proteins. In: Náray-Szabó G. (eds) Protein Modelling. Springer, Cham. 91-134.

 

Rogen, P., & Fain, B. (2003). Automatic classification of protein structure by using Gauss integrals. Proceedings of the National Academy of Sciences, 100 (1), 119–124.

news & presentations

Telluride Science Research Center, Presenter (2014, 2016, 2018)