C&EN23 天
Ligand Reorganization for End-Point Binding Free Energy Calculations: Identifying Preferred ...
Department of Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616, United States ...
C&EN29 天
Enhanced Sampling Simulations of RNA–Peptide Binding Using Deep Learning Collective Variables
Enhanced sampling (ES) simulations of biomolecular recognition, such as binding small molecules to proteins and nucleic acid targets, protein–protein association, and protein-nucleic acid interactions ...