منابع مشابه
Variational Transition State Theory
Transition state theory (TST) 1 is the most widely used theory for calculating rates of bimolecular eactions occurring in the gas phase and in condensed phases. TST is also incorporated into the widely used RRKM theory for unimolecular reactions. The popularity of TST is largely due to its simplicity and its usefulness for correlating trends in reaction rates in terms of easily interpreted quan...
متن کاملTransition state theory: variational formulation, dynamical corrections, and error estimates.
Transition state theory (TST) is revisited, as well as evolutions upon TST such as variational TST in which the TST dividing surface is optimized so as to minimize the rate of recrossing through this surface and methods which aim at computing dynamical corrections to the TST transition rate constant. The theory is discussed from an original viewpoint. It is shown how to compute exactly the mean...
متن کاملEnzymatic transition state theory and transition state analogue design.
The incredible catalytic rate enhancements caused by enzymes led Linus Pauling (1) to suggest that enzymes bind tightly to substrates distorted toward the transition state, thereby concentrating them and enforcing catalysis. Wolfenden (2) explained that chemically stable analogues that resemble the transition state would be expected to bind more tightly than substrate by factors resembling the ...
متن کاملSelf-Consistent Variational Transition State Theory with Multidimensional Tunneling Calculations in an Embarrassingly Parallel Scheme
Variational Transition State Theory with Multidimensional Tunneling (VTST/MT) has been successfully used for calculating rate constants of reactions in gas and condensed phases. The current software implementation of VTST/MT is, however, based on the assumption of a fast, serial evaluation of the energetic information of a given molecular structure. We propose a simple and effective parallel me...
متن کاملConformation-Based Transition State Theory
For the treatment of equilibrated molecular systems in a heat bath we propose a transition state theory that is based on conformation dynamics. In general, a set-based discretization of a Markov operator P does not preserve the Markov property. In this article, we propose a discretization method which is based on a Galerkin approach. This discretization method preserves the Markov property of t...
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ژورنال
عنوان ژورنال: Annual Review of Physical Chemistry
سال: 1984
ISSN: 0066-426X,1545-1593
DOI: 10.1146/annurev.pc.35.100184.001111