Receptor-Ligand Binding Free Energies from a Consecutive Histograms Monte Carlo Sampling Method.
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DOI: 10.1021/acs.jctc.0c00457
Abstract: To obtain accurate and converged free energy calculations for ligand binding to biomolecular systems requires validated force fields and extensive sampling of the energy landscape, which requires exhaustive and effective conformational searching methods. Herein, we… read more here.
Keywords: receptor ligand; energy; binding free; ligand binding ... See more keywords