Determining Free-Energy Differences Through Variationally Derived Intermediates
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DOI: 10.1021/acs.jctc.0c00106
Abstract: Free-energy calculations based on atomistic Hamiltonians and sampling are key to a first-principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the free-energy perturbation method and derive nonlinear Hamiltonian transformation sequences… read more here.
Keywords: energy differences; energy; variationally derived; differences variationally ... See more keywords