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Theoretical study of the reversible photoconversion mechanism in Dronpa.

Theoretical study of the reversible photoconversion mechanism in Dronpa.

Authors :
Koseki, Jun
Kita, Yukiumi
Nagashima, Umpei
Tachikawa, Masanori
Source :
Procedia Computer Science; Sep2011, Vol. 4, p251-260, 10p
Publication Year :
2011

Abstract

Abstract: We propose a new scheme of the photoactivation and the photobleaching for Dronpa with molecular dynamics method and density functional theory. These processes can be explained by considering cis-trans isomerization in neutral state of chromophore. The proton transfer from anionic to neutral chromophore makes cis-trans isomerization possible via hula-twist rotation process, since the space for cis-trans isomerization is opened at around the region near chromophore by moving out of the imidazole ring on H193 from the position below the phenol ring on chromophore. Then the cis-trans isomerization can occur through the hula-twist process. The contributions from the protein environment around CRO, especially S142 and H193, are indispensable for photoconversion of Dronpa. [Copyright &y& Elsevier]

Details

Language :
English
ISSN :
18770509
Volume :
4
Database :
Supplemental Index
Journal :
Procedia Computer Science
Publication Type :
Academic Journal
Accession number :
60712790
Full Text :
https://doi.org/10.1016/j.procs.2011.04.027