Toward Convergence in Folding Simulations of RNA Tetraloops: Comparison of Enhanced Sampling Techniques and Effects of Force Field Modifications.
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DOI: 10.1021/acs.jctc.1c01222
Abstract: Atomistic molecular dynamics simulations represent an established technique for investigation of RNA structural dynamics. Despite continuous development, contemporary RNA simulations still suffer from suboptimal accuracy of empirical potentials (force fields, ffs) and sampling limitations. Development… read more here.
Keywords: enhanced sampling; rna tetraloops; toward convergence; convergence ... See more keywords