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Solvation dynamics: Improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore models

The inclusion of explicit polarization in molecular dynamics simulation has gained increasing interest during the last several years. An understudied area is the role of polarizability in computer simulations of solvation dynamics around chromophores, particularly for the large solutes used in exper...

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Vydáno v:Phys Chem Chem Phys
Hlavní autoři: Heid, Esther, Schmode, Stella, Chatterjee, Payal, MacKerell, Alexander D., Schröder, Christian
Médium: Artigo
Jazyk:Inglês
Vydáno: 2019
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6697210/
https://ncbi.nlm.nih.gov/pubmed/31367711
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9cp03000j
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