title: Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress.
authors: Department of Chemistry, University of Southern California, Los Angeles, California 90089-1062, USA.
authors: A
authors: A
authors: Shurki
authors: A
authors: A
authors: Warshel
mesh_terms: D002384:Catalysis; D003198:Computer Simulation; D019277:Entropy; D004798:Enzymes / Q000737:chemistry; D006860:Hydrogen Bonding; D007477:Ions; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D011506:Proteins / Q000737:chemistry*; D012984:Software; D055672:Static Electricity; D013329:Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D004798:Enzymes; D007477:Ions; D011506:Proteins