Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery

Predicting protein-ligand binding affinities and the associated thermodynamics of biomolecular recognition is a primary objective of structure-based drug design. Alchemical free energy simulations offer a highly accurate and computationally efficient route to achieving this goal. While the AMBER mol...

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Vydáno v:J Chem Inf Model
Hlavní autoři: Lee, Tai-Sung, Allen, Bryce K., Giese, Timothy J., Guo, Zhenyu, Li, Pengfei, Lin, Charles, McGee, T. Dwight, Pearlman, David A., Radak, Brian K., Tao, Yujun, Tsai, Hsu-Chun, Xu, Huafeng, Sherman, Woody, York, Darrin M.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2020
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Article
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7686026/
https://ncbi.nlm.nih.gov/pubmed/32936637
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00613
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