Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
An overview is provided of the capabilities for the current versions of the BOSS and MCPRO programs for molecular modeling of organic and biomolecular systems. Recent applications are noted, particularly for QM/MM studies of organic and enzymatic reactions and for protein-ligand binding.
Jorgensen
William L
WL
Department of Chemistry, Yale University, New Haven, CN 06520-8107, USA. William.Jorgensen@yale.edu
Tirado-Rives
Julian
J
D002625:Chemistry, Organic; D008954:Models, Biological; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D009010:Monte Carlo Method; D055601:Organic Chemistry Phenomena; D011485:Protein Binding; D012984:Software; D013816:Thermodynamics