Binding free energy decomposition and multiple unbinding paths of buried ligands in a PreQ1 riboswitch - Hu, Guodong; Zhou, Huan-Xiang (PLoS computational biology, 2021)
Keywords: Antibiotics; Base stacking; Binding; Binding energy; Binding Sites; Biology and Life Sciences; Bonding; Crystal structure; Energy; Extrusion; Free energy; Gene expression; Grooves; Hydrogen Bonding; Hydrogen bonds; Ligands; Magnesium; Molecular dynamics; Nucleotides; Physical Sciences; Ribonucleic acid; Riboswitch; Riboswitches; RNA; Sampling; Simulation