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MMGBSA Study Group
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Wang2012Challenges_22 #22

Open cramg opened 3 years ago

cramg commented 3 years ago

Wang, Junmei. “Challenges in Binding Free Energy Calculation Using MM-PB/GBSA.” Bioenergetics: Open Access 01, no. 01 (2012).

cramg commented 3 years ago

In this article, the main challenges of the MM/PB(GB)SA methods are very clearly exposed. First, finding a method to estimate the value of the solute's constant dielectric is ​​decisive; and last, but not least, resolve how to calculate entropy efficiently and accurately.