期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 37, 期 11, 页码 981-991出版社
WILEY
DOI: 10.1002/jcc.24286
关键词
force field; carotenoids; electronic excitation; light-harvesting
资金
- European Research Council (ERC) [277755]
- CNPq-Brazil [236693/2012-3]
- Universidad Carlos III de Madrid
- European Commission (7th Framework Programme) [600371]
- el Ministerio de Economia y Competitividad of Spain [COFUND2013-40258]
- Banco Santander
Carotenoids are important actors both in light-harvesting (LH) and in photoprotection functions of photosynthetic pigmentprotein complexes. A deep theoretical investigation of this multiple role is still missing owing to the difficulty of describing the delicate interplay between electronic and nuclear degrees of freedom. A possible strategy is to combine accurate quantum mechanical (QM) methods with classical molecular dynamics. To do this, however, accurate force-fields (FF) are necessary. This article presents a new FF for the different carotenoids present in LH complexes of plants. The results show that all the important structural properties described by the new FF are in very good agreement with QM reference values. This increased accuracy in the simulation of the structural fluctuations is also reflected in the description of excited states. Both the energy order and the different nature of the lowest singlet states are preserved during the dynamics when the new FF is used, whereas an unphysical mixing is found when a standard FF is used. (C) 2016 Wiley Periodicals, Inc.
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