Protein–Ligand Electrostatic Binding Free Energies from Explicit and Implicit Solvation
نویسندگان
چکیده
منابع مشابه
Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.
The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions, and protein–ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibra...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.5b00483