QM/MM methods for free energies and photochemistry

• Published in: Current opinion in structural biology Vol. 49; pp. 72 - 76
• Main Authors: Boulanger, Eliot, Harvey, Jeremy N
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 01-04-2018
• Subjects: Animals; Electrons; Humans; Molecular Dynamics Simulation; Photochemical Processes; Proteins - chemistry; Quantum Theory; Thermodynamics
• ISSN: 0959-440X; 1879-033X
• DOI: 10.1016/j.sbi.2018.01.003

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•QM/MM can be used to probe biomolecular photochemistry as well as reactivity.•Many new free energy methods suitable for QM/MM are being developed.•QM/MM can be used to study ground-state and excited-state dynamics.
Hybrid computational methods describing a small region of a biomolecular system with quantum mechanics and the bulk with molecular mechanics, referred to as QM/MM methods, are now a central part of computational biochemistry. This review considers developments in the QM/MM approach that make it easier to calculate free energies using accurate QM-based potential energy expressions. We also describe techniques to treat electronic coupling between the core region and the MM environment. Polarizability of the protein matrix is important but so is electronic coupling. Applications of these new methods, especially to photochemistry, are discussed.