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Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes

✍ Scribed by Fornabaio, Micaela; Spyrakis, Francesca; Mozzarelli, Andrea; Cozzini, Pietro; Abraham, Donald J.; Kellogg, Glen E.

Book ID
118239553
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
388 KB
Volume
47
Category
Article
ISSN
0022-2623

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## Abstract The accurate calculation of the free energy of interaction of protein‐water‐ligand systems has an important role in molecular recognition and drug design that is often not fully considered. We report free energy thermodynamic integration calculations used to evaluate the effects of incl