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. Author manuscript; available in PMC: 2013 May 25.

Published in final edited form as: J Chem Inf Model. 2012 Apr 24;52(5):1199–1212. doi: 10.1021/ci300064d

Comparison of two MM-GBSA protocols, MM-GBSA-NMA (left) and MM-GBSA-WSAS (right) in binding free energy calculations for six protein-ligand systems: (a) α-thrombin, (b) avidin, (c) cytochrome C peroxidase, (d) neuraminidase, (e) P450cam, and (f) penicillopepsin.

Comparison of two MM-GBSA protocols, MM-GBSA-NMA (left) and MM-GBSA-WSAS (right) in binding free energy calculations for six protein-ligand systems: (a) α-thrombin, (b) avidin, (c) cytochrome C peroxidase, (d) neuraminidase, (e) P450cam, and (f) penicillopepsin.