Conformational free energy differences of large solvated systems with the focused confinement method.
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DOI: 10.1021/acs.jctc.0c00403
Abstract: The focused confinement method (FCM) is a reaction coordinate-free simulation approach for the calculation of conformational free energy differences in explicit solvent. The method uses reference states for the conformations of interest, partitions the solute… read more here.
Keywords: energy differences; conformational free; energy; free energy ... See more keywords