Quantum mechanical calculations on biological systems.
Improvements in quantum chemical methods have led to increased applications to biological problems, including the development of potential energy functions for molecular mechanics and modeling of the reactive chemistry in enzyme active sites, with particularly interesting progress being made for metal-containing systems. An important direction is the development and application of hybrid quantum chemical-molecular mechanics methods.
Friesner
R A
RA
Department of Chemistry, Columbia University, New York, NY 10027, USA. rich@chem.columbia.edu
Beachy
M D
MD
D001665:Binding Sites; D004798:Enzymes / Q000737:chemistry / Q000378:metabolism; D046911:Macromolecular Substances; D008670:Metals / Q000737:chemistry; D008956:Models, Chemical; D011789:Quantum Theory; D013816:Thermodynamics
D004798:Enzymes; D046911:Macromolecular Substances; D008670:Metals