Novel Approach to Excited-State Calculations of Large Molecules Based on Divide-and-Conquer Method: Application to Photoactive Yellow Protein

2013 ◽  
Vol 117 (18) ◽  
pp. 5565-5573 ◽  
Author(s):  
Takeshi Yoshikawa ◽  
Masato Kobayashi ◽  
Atsuhiko Fujii ◽  
Hiromi Nakai
Keyword(s):  
Excited State ◽  
Divide And Conquer ◽  
Photoactive Yellow Protein ◽  
Large Molecules ◽  
Novel Approach

scholarly journals Subpicosecond Excited-State Proton Transfer Preceding Isomerization During the Photorecovery of Photoactive Yellow Protein

2010 ◽  
Vol 1 (19) ◽  
pp. 2793-2799 ◽  
Author(s):  
Elizabeth C. Carroll ◽  
Sang-Hun Song ◽  
Masato Kumauchi ◽  
Ivo H. M. van Stokkum ◽  
Askat Jailaubekov ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Photoactive Yellow Protein ◽  
Excited State Proton Transfer

scholarly journals Spectral tuning in photoactive yellow protein by modulation of the shape of the excited state energy surface

2010 ◽  
Vol 107 (13) ◽  
pp. 5821-5826 ◽  
Author(s):  
A. F. Philip ◽  
R. A. Nome ◽  
G. A. Papadantonakis ◽  
N. F. Scherer ◽  
W. D. Hoff
Keyword(s):  
Excited State ◽  
State Energy ◽  
Energy Surface ◽  
Photoactive Yellow Protein ◽  
Spectral Tuning ◽  
Excited State Energy

Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules

2008 ◽  
Vol 4 (12) ◽  
pp. 2049-2056 ◽  
Author(s):  
Guo-Liang Song ◽  
Zhen Hua Li ◽  
Zhi-Pan Liu ◽  
Xiao-Ming Cao ◽  
Wenning Wang ◽  
...  
Keyword(s):  
Divide And Conquer ◽  
Large Molecules

scholarly journals Ultrafast valence to non-valence excited state dynamics in a common anionic chromophore

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
James N. Bull ◽  
Cate S. Anstöter ◽  
Jan R. R. Verlet
Keyword(s):  
Excited State ◽  
Internal Conversion ◽  
Rydberg States ◽  
Bound State ◽  
Photoactive Yellow Protein ◽  
Coumaric Acid ◽  
Photoelectron Imaging ◽  
Time Resolved ◽  
Valence States

AbstractNon-valence states in neutral molecules (Rydberg states) have well-established roles and importance in photochemistry, however, considerably less is known about the role of non-valence states in photo-induced processes in anions. Here, femtosecond time-resolved photoelectron imaging is used to show that photoexcitation of the S1(ππ*) state of the methyl ester of deprotonated para-coumaric acid – a model chromophore for photoactive yellow protein (PYP) – leads to a bifurcation of the excited state wavepacket. One part remains on the S1(ππ*) state forming a twisted intermediate, whilst a second part leads to the formation of a non-valence (dipole-bound) state. Both populations eventually decay independently by vibrational autodetachment. Valence-to-non-valence internal conversion has hitherto not been observed in the intramolecular photophysics of an isolated anion, raising questions into how common such processes might be, given that many anionic chromophores have bright valence states near the detachment threshold.

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