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Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations.
J Chem Theory Comput. 2009 Feb 10;5(2):350-358. doi: 10.1021/ct800409d.
J Chem Theory Comput. 2009.
PMID: 20150953
Free PMC article.
The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change.
Mobley DL, Chodera JD, Dill KA.
Mobley DL, et al.
J Chem Theory Comput. 2007;3(4):1231-1235. doi: 10.1021/ct700032n.
J Chem Theory Comput. 2007.
PMID: 18843379
Free PMC article.
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