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

por Pereyaslavets, Leonid, Kurnikov, Igor, Kamath, Ganesh, Butin, Oleg, Illarionov, Alexey, Leontyev, Igor, Olevanov, Michael, Levitt, Michael, Kornberg, Roger D., Fain, Boris
Publicado 2018

Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions

por Illarionov, Alexey, Sakipov, Serzhan, Pereyaslavets, Leonid, Kurnikov, Igor V., Kamath, Ganesh, Butin, Oleg, Voronina, Ekaterina, Ivahnenko, Ilya, Leontyev, Igor, Nawrocki, Grzegorz, Darkhovskiy, Mikhail, Olevanov, Michael, Cherniavskyi, Yevhen K., Lock, Christopher, Greenslade, Sean, Sankaranarayanan, Subramanian KRS, Kurnikova, Maria G., Potoff, Jeffrey, Kornberg, Roger D., Levitt, Michael, Fain, Boris
Publicado 2023

Protein–Ligand Binding Free-Energy Calculations with ARROW—A Purely First-Principles Parameterized Polarizable Force Field

por Nawrocki, Grzegorz, Leontyev, Igor, Sakipov, Serzhan, Darkhovskiy, Mikhail, Kurnikov, Igor, Pereyaslavets, Leonid, Kamath, Ganesh, Voronina, Ekaterina, Butin, Oleg, Illarionov, Alexey, Olevanov, Michael, Kostikov, Alexander, Ivahnenko, Ilya, Patel, Dhilon S., Sankaranarayanan, Subramanian K. R. S., Kurnikova, Maria G., Lock, Christopher, Crooks, Gavin E., Levitt, Michael, Kornberg, Roger D., Fain, Boris
Publicado 2022

Accurate determination of solvation free energies of neutral organic compounds from first principles

por Pereyaslavets, Leonid, Kamath, Ganesh, Butin, Oleg, Illarionov, Alexey, Olevanov, Michael, Kurnikov, Igor, Sakipov, Serzhan, Leontyev, Igor, Voronina, Ekaterina, Gannon, Tyler, Nawrocki, Grzegorz, Darkhovskiy, Mikhail, Ivahnenko, Ilya, Kostikov, Alexander, Scaranto, Jessica, Kurnikova, Maria G., Banik, Suvo, Chan, Henry, Sternberg, Michael G., Sankaranarayanan, Subramanian K. R. S., Crawford, Brad, Potoff, Jeffrey, Levitt, Michael, Kornberg, Roger D., Fain, Boris
Publicado 2022