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- W3048321017 endingPage "154" @default.
- W3048321017 startingPage "93" @default.
- W3048321017 abstract "Abstract The time-dependent Stokes shift is frequently used to study solvation dynamics experimentally and on the computer. Its ability to provide locally resolved information on solvent properties opens up a number of interesting applications. We present the methodology behind the calculation of solvation dynamics from molecular dynamics simulations with focus on the effects of common approximations and misconceptions. The influence of the system setup, use of linear response theory, choice of chromophore and force field, as well as system restraints are analyzed and discussed in detail. This chapter gives guidance on how to set up time-dependent Stokes shift simulations depending on the chromophore and solvent of interest. Furthermore we review recent applications of the time-dependent Stokes shift to study the behavior of liquids in bulk phase or close to biomolecules to provide the reader with a thorough picture of what can and cannot be achieved in the field of solvation dynamics." @default.
- W3048321017 created "2020-08-13" @default.
- W3048321017 creator A5001216309 @default.
- W3048321017 creator A5018855407 @default.
- W3048321017 date "2020-01-01" @default.
- W3048321017 modified "2023-09-26" @default.
- W3048321017 title "Computational solvation dynamics: Implementation, application, and validation" @default.
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