Simple Entropy Terms for End-Point Binding Free Energy Calculations

We introduce a number of computationally inexpensive modifications to the MM/PBSA and MM/GBSA estimators for binding free energies, which are based on average receptor–ligand interaction energies in simulations of a noncovalent complex, to improve the treatment of entropy: second- and higher-order t...

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Veröffentlicht in:	Journal of chemical theory and computation 2018-11, Vol.14 (11), p.6035-6049
Hauptverfasser:	Menzer, William M, Li, Chen, Sun, Wenji, Xie, Bing, Minh, David D. L
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Computer simulation Confining Correlation analysis Datasets Entropy Estimators Free energy Ligands Mathematical analysis
Online-Zugang:	Volltext
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