QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
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DOI：
10.1039/b814212b
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发表时间：
2008-01-01
影响因子：
4.9
通讯作者：
Williams, Ian H.
中科院分区：
文献类型：
--
作者：
Kanaan, Natalia;Pernia, J. Javier Ruiz;Williams, Ian H.
从QM/MM分子动力学结构的采样揭示了不同的家庭的反应器状态构象，并产生动力学同位素效应的酶活性位点和溶液中的反应，平均超过环境的热波动，这使得有意义的比较计算与实验值。
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.