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A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations

Relative free energy calculations are fast becoming a critical part of early stage pharmaceutical design, making it important to know how to obtain the best performance with these calculations in applications which could span hundreds of calculations and molecules. In this work, we compared two diff...

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Vydáno v:J Chem Inf Model
Hlavní autoři: Ge, Yunhui, Hahn, David F., Mobley, David L.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2021
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC8208087/
https://ncbi.nlm.nih.gov/pubmed/33686853
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01424
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