Using Selectively Scaled Molecular Dynamics Simulations to Assess Ligand Poses in RNA Aptamers.
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DOI: 10.1021/acs.jctc.2c00123
Abstract: Predicting the structure (or pose) of RNA-ligand complexes is an important problem in RNA structural biology. Although one could use computational docking to rapidly sample putative poses of RNA-ligand complexes, accurately discriminating the native-like poses… read more here.
Keywords: dynamics simulations; molecular dynamics; ligand; poses rna ... See more keywords