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- W1489487169 abstract "This chapter provides an overview of methods to determine reaction mechanisms for photobiological systems. Early efforts using empirical potentials or restricted semiempirical methods are not emphasized. The chapter focuses on emerging methods that include the environment in some detail while at the same time provides a flexible and accurate description of the chromophore. Multireference electronic structure theory methods combined with classical force fields in quantum mechanical/molecular mechanical (QM/MM) fashion is the preferred way of simulating these systems. The chapter also presents some applications where not only reaction paths but also dynamic evolution are modeled, including quantum mechanical effects of both electrons and nuclei. Using GFP as a model application, it is shown how it is possible to characterize reaction paths and follow dynamics in a chromophore from the gas phase through to solution and protein environments." @default.
- W1489487169 created "2016-06-24" @default.
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- W1489487169 date "2005-01-01" @default.
- W1489487169 modified "2023-10-11" @default.
- W1489487169 title "Computation of Reaction Mechanisms and Dynamics in Photobiology" @default.
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