1. Department of Chemistry, WestCHEM and University of Glasgow, Glasgow G12 8QQ (UK);2. Max‐Planck‐Institut für Kohlenforschung, 45470 Mülheim an der Ruhr (Germany)
Abstract:
Two are better than one : Quantum mechanics/molecular mechanics (QM/MM) methods are the state‐of‐the‐art computational technique for treating reactive and other “electronic” processes in biomolecular systems. This Review presents the general methodological aspects of the QM/MM approach, its use within optimization and simulation techniques, and its areas of application, always with a biomolecular focus.
