Theoretical study of the reversible photoconversion mechanism in Dronpa | Zendy

Jun Koseki | Zendy; Yukiumi Kita | Zendy; Umpei Nagashima | Zendy; Masanori Tachikawa | Zendy

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Theoretical study of the reversible photoconversion mechanism in Dronpa

Author(s) -

Jun Koseki,

Yukiumi Kita,

Umpei Nagashima,

Masanori Tachikawa

Publication year - 2011

Publication title -

procedia computer science

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.334

H-Index - 76

ISSN - 1877-0509

DOI - 10.1016/j.procs.2011.04.027

Subject(s) - computer science , mechanism (biology) , human–computer interaction , chemical engineering , epistemology , engineering , philosophy

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

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