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- W2171893485 abstract "▪ Abstract This review discusses methods for the incorporation of quantum mechanical effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model. We emphasize three aspects: (a) use of quantum mechanical electronic structure methods such as molecular orbital theory and density functional theory, usually in conjunction with molecular mechanics; (b) treating vibrational motions quantum mechanically, either in an instantaneous harmonic approximation, or by path integrals, or by a three-dimensional wave function coupled to classical nuclear motion; (c) incorporation of multidimensional tunneling approximations into reaction rate calculations." @default.
- W2171893485 created "2016-06-24" @default.
- W2171893485 creator A5051728653 @default.
- W2171893485 creator A5061717048 @default.
- W2171893485 date "2002-10-01" @default.
- W2171893485 modified "2023-10-16" @default.
- W2171893485 title "Q<scp>UANTUM</scp> M<scp>ECHANICAL</scp> M<scp>ETHODS FOR</scp> E<scp>NZYME</scp> K<scp>INETICS</scp>" @default.
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