Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP Calculations.
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DOI: 10.1021/acs.jctc.4c00939
Abstract: The free energy perturbation (FEP) method is a powerful technique for accurate binding free energy calculations, which is crucial for identifying potent ligands with a high affinity in drug discovery. However, the widespread application of… read more here.
Keywords: convergence adaptive; method; car method; fep ... See more keywords