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Mixed Quantum-Classical Study of the Nonadiabatic Dynamics in Photosynthetic Systems

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Title
Mixed Quantum-Classical Study of the Nonadiabatic Dynamics in Photosynthetic Systems
Author(s)
Hyun Woo Kim; Rhee Young Min
Publication Date
2014-01
Journal
BIOPHYSICAL JOURNAL, v.106, no.2, pp.806A -
Publisher
CELL PRESS
Abstract
Quantum mechanics often participates importantly in the dynamics of biological systems. Understanding such an aspect becomes crucial when investigating nonadiabatic events within biological molecular complexes. Indeed, nonadiabaticity is an essential element in many fundamental processes such as electron and energy transfers. However, due to the immense size of any biological system, purely quantum mechanical descriptions are simply intractable. For this reason, mixed quantum-classical approaches, where an important part of the system is handled quantum mechanically and its remainder is treated through relatively simple classical mechanics, have become widely applied. Poisson bracket mapping equation (PBME), as an example of the mixed quantum-classical approach, is an attractive scheme with its applicability even to very large systems. Here, we show that PBME can be efficiently applied to studying photosynthetic energy transfer processes and to elucidating the detailed role of the surrounding protein. We will also discuss its limitations in comparison with the results of a more rigorous approach. We will also propose a simple scheme to improve the long-time behavior of PBME in terms of correct population distributions. Future prospects will also be discussed.
URI
https://pr.ibs.re.kr/handle/8788114/801
ISSN
0006-3495
Appears in Collections:
Center for Self-assembly and Complexity(복잡계 자기조립 연구단) > Journal Papers (저널논문)
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