Free Energy Calculations of Mutations In
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Alfonso T. García-Sosa; Ricardo L. Mancera
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Article
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2010
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Wiley (John Wiley & Sons)
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English
⚖ 625 KB
## 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