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The Determination of Free Energy of Hydration of Water Ions from First Principles Butin, Oleg; Pereyaslavets, Leonid; Kamath, Ganesh; Illarionov, Alexey; Sakipov, Serzhan; Kurnikov, Igor V.; Voronina, Ekaterina; Ivahnenko, Ilya; Leontyev, Igor; Nawrocki, Grzegorz; Darkhovskiy, Mikhail; Olevanov, Michael; Cherniavskyi, Yevhen K.; Lock, Christopher; Greenslade, Sean; Kornberg, Roger D.; Levitt, Michael; Fain, Boris Share Save
Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties Kurnikov, Igor V.; Pereyaslavets, Leonid; Kamath, Ganesh; Sakipov, Serzhan N.; Voronina, Ekaterina; Butin, Oleg; Illarionov, Alexey; Leontyev, Igor; Nawrocki, Grzegorz; Darkhovskiy, Mikhail; Olevanov, Michael; Ivahnenko, Ilya; Chen, Yuchun; Lock, Christopher B.; Levitt, Michael; Kornberg, Roger D.; Fain, Boris Share Save
Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions 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 K. R. S.; Kurnikova, Maria G.; Potoff, Jeffrey; Kornberg, Roger D.; Levitt, Michael; Fain, Boris Share Save
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Protein-Ligand Binding Free-Energy Calculations with ARROW-A Purely First-Principles Parameterized Polarizable Force Field 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 Share Save
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Accurate determination of solvation free energies of neutral organic compounds from first principles 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 Share Save
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An analysis and evaluation of the WeFold collaborative for protein structure prediction and its pipelines in CASP11 and CASP12 Keasar, Chen; McGuffin, Liam J.; Wallner, Bjorn; Chopra, Gaurav; Adhikari, Badri; Bhattacharya, Debswapna; Blake, Lauren; Bortot, Leandro Oliveira; Cao, Renzhi; Dhanasekaran, B. K.; Dimas, Itzhel; Faccioli, Rodrigo Antonio; Faraggi, Eshel; Ganzynkowicz, Robert; Ghosh, Sambit; Ghosh, Soma; Gieldon, Artur; Golon, Lukasz; He, Yi; Heo, Lim; Hou, Jie; Khan, Main; Khatib, Firas; Khoury, George A.; Kieslich, Chris; Kim, David E.; Krupa, Pawel; Lee, Gyu Rie; Li, Hongbo; Li, Jilong; Lipska, Agnieszka; Liwo, Adam; Maghrabi, Ali Hassan A.; Mirdita, Milot; Mirzaei, Shokoufeh; Mozolewska, Magdalena A.; Onel, Melis; Ovchinnikov, Sergey; Shah, Anand; Shah, Utkarsh; Sidi, Tomer; Sieradzan, Adam K.; Slusarz, Magdalena; Slusarz, Rafal; Smadbeck, James; Tamamis, Phanourios; Trieber, Nicholas; Wirecki, Tomasz; Yin, Yanping; Zhang, Yang; Bacardit, Jaume; Baranowski, Maciej; Chapman, Nicholas; Cooper, Seth; Defelicibus, Alexandre; Flatten, Jeff; Koepnick, Brian; Popovic, Zoran; Zaborowski, Bartlomiej; Baker, David; Cheng, Jianlin; Czaplewski, Cezary; Botazzo Delbem, Alexandre Claudio; Floudas, Christodoulos; Kloczkowski, Andrzej; Oldziej, Stanislaw; Levitt, Michael; Scheraga, Harold; Seok, Chaok; Soeding, Johannes; Vishveshwara, Saraswathi; Xu, Dong; Crivelli, Silvia N. Share Save
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