Zobrazeno 1 - 10
of 381
pro vyhledávání: '"Sherman, Woody"'
Autor:
Bou, Albert, Thomas, Morgan, Dittert, Sebastian, Ramírez, Carles Navarro, Majewski, Maciej, Wang, Ye, Patel, Shivam, Tresadern, Gary, Ahmad, Mazen, Moens, Vincent, Sherman, Woody, Sciabola, Simone, De Fabritiis, Gianni
In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design, offering the potential to propose and optimize molecules with desired properties. However, striking a balance between capabilities, flexibility, reliability,
Externí odkaz:
http://arxiv.org/abs/2405.04657
Autor:
Chen, Lieyang, Wu, Yujie, Wu, Chuanjie, Silveira, Ana, Sherman, Woody, Xu, Huafeng, Gallicchio, Emilio
The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke force field, and the AToM-OpenMM software to compute
Externí odkaz:
http://arxiv.org/abs/2308.08671
Publikováno v:
Journal of Chemical Physics; 7/21/2024, Vol. 161 Issue 3, p1-29, 29p
Autor:
Li, Pengfei, Li, Zhijie, Wang, Yu, Dou, Huaixia, Radak, Brian K., Sherman, Woody, Xu, Huafeng
Alchemical binding free energy (BFE) calculations offer an efficient and thermodynamically rigorous approach to in silico binding affinity predictions. As a result of decades of methodological improvements and recent advances in computer technology,
Externí odkaz:
http://arxiv.org/abs/2107.04726
Autor:
Yang, Chen, Geng, Tong, Wang, Tianqi, Patel, Rushi, Xiong, Qingqing, Sanaullah, Ahmed, Sheng, Jiayi, Lin, Charles, Sachdeva, Vipin, Sherman, Woody, Herbordt, Martin C.
The implementation of Molecular Dynamics (MD) on FPGAs has received substantial attention. Previous work, however, has consisted of either proof-of-concept implementations of components, usually the range-limited force; full systems, but with much of
Externí odkaz:
http://arxiv.org/abs/1905.05359
Akademický článek
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Akademický článek
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Autor:
Bertoldo, Jean B., Rodrigues, Tiago, Dunsmore, Lavinia, Aprile, Francesco A., Marques, Marta C., Rosado, Leonardo A., Boutureira, Omar, Steinbrecher, Thomas B., Sherman, Woody, Corzana, Francisco, Terenzi, Hernán, Bernardes, Gonçalo J.L.
Publikováno v:
In Chem 12 October 2017 3(4):665-677
Autor:
Chen, Lieyang, Wu, Yujie, Wu, Chuanjie, Silveira, Ana, Sherman, Woody, Xu, Huafeng, Gallicchio, Emilio
Publikováno v:
Journal of Chemical Information and Modeling; January 2024, Vol. 64 Issue: 1 p250-264, 15p
Publikováno v:
In Current Opinion in Pharmacology October 2016 30:69-75