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Vytautas Gapsys

Max Planck Institute for Multidisciplinary Sciences
H指数:33
被引数:4,068

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Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE

利用OpenFE进行药物发现中结合自由能计算的大规模协作评估

Journal of Chemical Information and Modeling
IF5.3
2026-05-210
PRE
Hannah M. Baumann; Joshua T. Horton; Michael M. Henry; Alyssa Travitz; Benjamin Ries; Richard J. Gowers; David W. H. Swenson; Iván Pulido; Dominic Rufa; David L. Dotson; Nupur Bansal; Joseph P. Bluck; Howard Broughton; Kira A. Campbell; Lili Cao; Benedikt Frieg; Vytautas Gapsys; Hendrik Göddeke; Marco Klähn; Sirish Kaushik Lakkaraju; Stephanie M. Linker; Thomas Löhr; Aniket Magarkar; Sergio Pérez-Conesa; Hans E. Purkey; Hayk Saribekyan; Jenke Scheen; Christina E. M. Schindler; Thomas Steinbrecher; Chaya D. Stern; Patricia Suriana; William C. Swope; Gary Tresadern; Lev Tsidilkovski; Binqing Wei; Alexander H. Williams; Yao Wu; Ivy Zhang; John D. Chodera; James R. B. Eastwood; David L. Mobley; Irfan Alibay
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

开放力场2.0.0的开发和基准测试: Sage小分子力场

JOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
2023-05-1176
OAAI
Boothroyd, Simon; Behara, Pavan Kumar; Madin, Owen C.; Hahn, David F.; Jang, Hyesu; Gapsys, Vytautas; Wagner, Jeffrey R.; Horton, Joshua T.; Dotson, David L.; Thompson, Matthew W.; Maat, Jessica; Gokey, Trevor; Wang, Lee-Ping; Cole, Daniel J.; Gilson, Michael K.; Chodera, John D.; Bayly, Christopher I.; Shirts, Michael R.; Mobley, David L.

研究方向

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B
Bert L. de Groot
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G
Gary Tresadern
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D
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D
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M
Matteo Aldeghi
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D
Dirk Matthes
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Helmut Grubmüller
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S
Sarah Rauscher
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