MDexciteR: Enhanced Sampling Molecular Dynamics by Excited Normal Modes or Principal Components Obtained from Experiments.
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DOI: 10.1021/acs.jctc.2c00599
Abstract: Molecular dynamics with excited normal modes (MDeNM) is an enhanced sampling method for exploring conformational changes in proteins with minimal biases. The excitation corresponds to injecting kinetic energy along normal modes describing intrinsic collective motions.… read more here.
Keywords: enhanced sampling; molecular dynamics; normal modes; excited normal ... See more keywords