Photosynthesis Research

, Volume 22, Issue 1, pp 39–46 | Cite as

Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers

  • Zhen Tao Chu
  • Arieh Warshel
  • William W. Parson
Theory Regular Paper

Abstract

The “dispersed polaron” version of the semiclassical trajectory approach is used to evaluate the quantum mechanical nuclear tunneling effects in the charge recombination reaction, P+Q→PQ, in photosynthetic bacterial reaction centers, The cclculations are based on the crystallographic structure of reaction centers from Rhodopseudomonas viridis. They succeed in capturing the temperature dependence of the rate constant without using adjustable parameters. This provides the first example of a microscopic simulation of quantum mechanical nuclear tunneling in a biological system.

Key words

charge recombination reaction dispersed polaron photosynthesis Rhodopseudomonas viridis semiclassical trajectory temperature dependence 

Abbreviations

P

bacteriochlorophyll dimer

Q

ubiquinone in Rhodobacter sphaeroides, menaquinone in Rhodopseudomonas viridis

Rps.

Rhodopseudomonas

Rb.

Rhodobacter

QCFF/PI

quantum mechanical extension of the consistent force field to Π-electron

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Copyright information

© Kluwer Academic Publishers 1989

Authors and Affiliations

  • Zhen Tao Chu
    • 1
  • Arieh Warshel
    • 1
  • William W. Parson
    • 2
  1. 1.Department of ChemistryUniversity of Southern CaliforniaLos AngelesUSA
  2. 2.Department of BiochemistryUniversity of WashingtonSeattleUSA

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