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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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Pubblicato in:Phys Chem Chem Phys
Autori principali: Heid, Esther, Schmode, Stella, Chatterjee, Payal, MacKerell, Alexander D., Schröder, Christian
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2019
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Accesso online: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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