Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria
نویسندگان
چکیده
منابع مشابه
Advances in binding free energies calculations: QM/MM-based free energy perturbation method for drug design.
Multiple approaches have been devised and evaluated to computationally estimate binding free energies. Results using a recently developed Quantum Mechanics (QM)/Molecular Mechanics (MM) based Free Energy Perturbation (FEP) method suggest that this method has the potential to provide the most accurate estimation of binding affinities to date. The method treats ligands/inhibitors using QM while u...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2008
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct800011m