Research Support, N.I.H., Extramural Journal Article Research Support, Non-U.S. Gov't Ligands Proteins CGenFF Coarse-grained simulation DNA Transposable Elements EC 3.2.1.23 Glycan Glycoconjugates Membranes News Nucleotides Protein-ligand interactions Research Support, U.S. Gov't, Non-P.H.S. Review Solvents beta-Galactosidase computer-aided drug discovery drug design fragment-based drug design mmCIF molecular dynamics simulation molecular modeling protein-ligand interaction protein-ligand interactions template-based approach virtual screening