✦ LIBER ✦

Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridis

✍ Scribed by Tsutomu Ikegami; Toyokazu Ishida; Dmitri G. Fedorov; Kazuo Kitaura; Yuichi Inadomi; Hiroaki Umeda; Mitsuo Yokokawa; Satoshi Sekiguchi

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 345 KB
Volume: 31
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21272

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

All electron calculations were performed on the photosynthetic reaction center of Blastochloris viridis, using the fragment molecular orbital (FMO) method. The protein complex of 20,581 atoms and 77,754 electrons was divided into 1398 fragments, and the two‐body expansion of FMO/6‐31G* was applied to calculate the ground state. The excited electronic states of the embedded electron transfer system were separately calculated by the configuration interaction singles approach with the multilayer FMO method. Despite the structural symmetry of the system, asymmetric excitation energies were observed, especially on the bacteriopheophytin molecules. The asymmetry was attributed to electrostatic interaction with the surrounding proteins, in which the cytoplasmic side plays a major role. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010

📜 SIMILAR VOLUMES

Electron transfer in the c-type cytochro

Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study

✍ Yuhki Ohtsuka; Kazufumi Ohkawa; Hiroshi Nakatsuji 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 174 KB 👁 1 views

Roles of proteins in the electron transf

Roles of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: bacteriopheophytin to ubiquinone

✍ Hiroyuki Ito; Hiroshi Nakatsuji 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB 👁 2 views

Time-resolved spectroscopy of the excite

Time-resolved spectroscopy of the excited electronic state of reaction centers of Rhodopseudomonas viridis

✍ P.O.J. Scherer; S.F. Fischer; C.R.D. Lancaster; G. Fritzsch; S. Schmidt; T. Arlt 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 575 KB

The effect of pressure on charge separat

The effect of pressure on charge separation in photosynthetic bacterial reaction centers of Rhodopseudomonas viridis

✍ Neil L. Redline; Maurice W. Windsor 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 652 KB

Reaction centers of Rhodapseudomonas uiridis were studied as a function of pressure using picosecond difference absorption spectroscopy. High pressure increased the rate of electron transfer from P+H< Qa to P+HrQi , measured by the decay of the transient optical absorption Of Hi in the 650-700 nm wa

Excited states of four hemes in a c-type

Excited states of four hemes in a c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: SAC-CI calculations

✍ K. Ohkawa; M. Hada; H. Nakatsuji 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 173 KB

The excited states of four hemes, c-552, c-554, c-556, and c-559, in a c-type cytochrome subunit of the photosynthetic reaction center (PSRC) of Rhodopseudomonas (Rps.) viridis were studied using the symmetry-adapted cluster (SAC)-configuration interaction (CI) method. c-552 has two imidazole ligand

The role of the accessory bacteriochloro

The role of the accessory bacteriochlorophyll in reaction centers of photosynthetic bacteria: intermediate acceptor in the primary electron transfer?

✍ M. Bixon; J. Jortner; M.E. Michel-Beyerle; A. Ogrodnik; W. Lersch 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 545 KB

Time-resolved spectroscopy in conjunction with magnetic-field-dependent recombination dynamics of the primary radical ion pair in reaction centers of Rb. sphaeroides R26, were used to analyze the mechanism of electron transfer from the bacteriochlorophyll dimer in its excited singlet state ( 'P\*) t