Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/5495
Title: Recent Applications of a QM/MM scheme at the CASPT2//CASSCF/AMBER (or CHARMM) level of theory in Photochemistry and Photobiology
Authors: Sinicropi, Adalgisa 
Basosi, Riccardo 
Olivucci, Massimo 
Issue Date: 2008
Project: None 
Journal: JOURNAL OF PHYSICS. CONFERENCE SERIES
Abstract: 
The excited-state properties of chemically different chromophores embedded in diverse protein environments or in solution can be nowadays correctly evaluated by means of a hybrid quantum mechanics/molecular mechanics (QM/MM) computational strategy based on multiconfigurational perturbation theory and complete-active-space-self-consistent-field geometry optimization. In particular, in this article we show how a QM/MM strategy has been recently developed in our laboratory and has been successfully applied to the investigation of the fluorescence of the green fluorescent protein (GFP) and how the same strategy (embedding the chromophores in methanol solution) has been combined with retrosynthetic analysis to design a prototype light-driven Z/E molecular switch featuring a single reactive double bond and the same electronic structure and photoisomerization mechanism of the chromophore of the visual pigment Rhodopsin.
Description: 
36213
URI: http://hdl.handle.net/20.500.12779/5495
ISSN: 1742-6588
DOI: 10.1088/1742-6596/101/1/012001
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