日期 影响因子
日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:
–

Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties

利用神经网络修正分子力场中的分子间相互作用项，可以捕捉液体热力学性质计算中的核量子效应。

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c00921
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
发表日期：2024
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The Determination of Free Energy of Hydration of Water Ions from First Principles

从第一性原理确定水离子水合自由能

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c01411
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
发表日期：2024
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Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions

结合力场和神经网络精确表示键合相互作用

期刊:Journal of Physical Chemistry A
影响因子:2.8
doi:10.1021/acs.jpca.3c07598
Kamath, Ganesh; Illarionov, Alexey; Sakipov, Serzhan; Pereyaslavets, Leonid; Kurnikov, Igor V; Butin, Oleg; Voronina, Ekaterina; Ivahnenko, Ilya; Leontyev, Igor; Nawrocki, Grzegorz; Darkhovskiy, Mikhail; Olevanov, Michael; Cherniavskyi, Yevhen K; Lock, Christopher; Greenslade, Sean; Chen, YuChun; Kornberg, Roger D; Levitt, Michael; Fain, Boris
发表日期：2024
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Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions

结合力场和神经网络，精确表示化学性质多样的分子相互作用

期刊:Journal of the American Chemical Society
影响因子:15.6
doi:10.1021/jacs.3c07628
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
发表日期：2023
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Accurate determination of solvation free energies of neutral organic compounds from first principles

从第一性原理精确测定中性有机化合物的溶剂化自由能

期刊:Nature Communications
影响因子:15.7
doi:10.1038/s41467-022-28041-0
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
发表日期：2022
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Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field

利用ARROW进行蛋白质-配体结合自由能计算——一种纯粹基于第一性原理的参数化可极化力场

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.2c00930
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
发表日期：2022
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On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations

关于在生物模拟中，从头算校准力场中考虑核量子效应的重要性

期刊:Proceedings of the National Academy of Sciences of the United States of America
影响因子:9.1
doi:10.1073/pnas.1806064115
Pereyaslavets, Leonid; Kurnikov, Igor; Kamath, Ganesh; Butin, Oleg; Illarionov, Alexey; Leontyev, Igor; Olevanov, Michael; Levitt, Michael; Kornberg, Roger D; Fain, Boris
发表日期：2018
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