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.
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)