Hamiltonian Reweighing To Refine Protein Backbone Dihedral Angle Parameters in the GROMOS Force Field
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DOI: 10.1021/acs.jcim.9b01034
Abstract: Molecular dynamics simulations of proteins depend critically on the underlying force field, which may be parameterized against experimental data or high-quality quantum calculations. Here, we develop search algorithms, based on Monte Carlo and steepest descent… read more here.
Keywords: dihedral angle; angle parameters; backbone dihedral; force field ... See more keywords