Kanaan Natalia, Ruiz Pernía J Javier, Williams Ian H
Department of Chemistry, University of Bath, Bath, UK BA2 7AY.
Chem Commun (Camb). 2008 Dec 14(46):6114-6. doi: 10.1039/b814212b. Epub 2008 Oct 29.
Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal fluctuations of the environment, that allows meaningful comparison of computed with experimental values.
从QM/MM分子动力学中对结构进行采样，揭示了反应物态构象异构体的不同家族，并得出了酶活性位点和溶液中反应的动力学同位素效应，该效应是在环境的热涨落上进行平均的，这使得能够对计算值和实验值进行有意义的比较。
