Senn Hans Martin, Thiel Walter
Max-Planck-Institut für Kohlenforschung, D-45470 Mülheim an der Ruhr, Germany.
Curr Opin Chem Biol. 2007 Apr;11(2):182-7. doi: 10.1016/j.cbpa.2007.01.684. Epub 2007 Feb 16.
Combined quantum-mechanics/molecular-mechanics (QM/MM) methods are making rapid progress both methodologically and with respect to their range of application. Mechanistic studies on enzymes, including contributions towards the understanding of enzyme catalysis, continue to be a major target. They are joined by calculations of pK(a) values, redox properties, ground- and excited-state spectroscopic parameters, and excited-state dynamics. Methodological advances include improved QM/MM schemes, in particular new approaches for an effective treatment of the QM-MM electrostatic interactions, and the incorporation of new efficient and accurate QM methods in QM/MM schemes.
量子力学/分子力学（QM/MM）相结合的方法在方法论及其应用范围方面都在迅速发展。对酶的机理研究，包括对理解酶催化作用的贡献，仍然是一个主要目标。此外，还有对pK(a)值、氧化还原性质、基态和激发态光谱参数以及激发态动力学的计算。方法论上的进展包括改进的QM/MM方案，特别是有效处理QM-MM静电相互作用的新方法，以及在QM/MM方案中纳入新的高效且准确的QM方法。
