Modified Hamiltonian in FEP Calculations for Reducing the Computational Cost of Electrostatic Interactions
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DOI: 10.1021/acs.jcim.1c01532
Abstract: The free-energy perturbation (FEP) method predicts relative and absolute free-energy changes of biomolecules in solvation and binding with other molecules. FEP is, therefore, one of the most essential tools in in silico drug design. In… read more here.
Keywords: hamiltonian fep; free energy; modified hamiltonian; fep ... See more keywords