中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Computational Modeling of Photoexcitation in DNA Single and Double Strands

文献类型:期刊论文

作者Lu, You1; Lan, Zhenggang2,3; Thiel, Walter4; Barbatti, M; Borin, AC; Ullrich, S
刊名PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS
出版日期2015
卷号356期号:1页码:89-122
关键词Base pairing Base stacking Charge transfer Delocalized state DNA strand Exciton Hydrogen bond Nonadiabatic dynamics Photoexcitation QM/MM
英文摘要

The photoexcitation of DNA strands triggers extremely complex photoinduced processes, which cannot be understood solely on the basis of the behavior of the nucleobase building blocks. Decisive factors in DNA oligomers and polymers include collective electronic effects, excitonic coupling, hydrogen-bonding interactions, local steric hindrance, charge transfer, and environmental and solvent effects. This chapter surveys recent theoretical and computational efforts to model real-world excited-state DNA strands using a variety of established and emerging theoretical methods. One central issue is the role of localized vs delocalized excitations and the extent to which they determine the nature and the temporal evolution of the initial photoexcitation in DNA strands.

WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; EXCITED-STATE DYNAMICS ; NUCLEIC-ACID BASES ; COUPLED-CLUSTER METHODS ; SELF-CONSISTENT-FIELD ; RESOLVED PHOTOELECTRON-SPECTROSCOPY ; PHOTOINDUCED NONADIABATIC DYNAMICS ; CONFIGURATION-INTERACTION METHODS ; PURINE-CONTAINING TRINUCLEOTIDES ; ELECTRONIC RELAXATION DYNAMICS
收录类别SCI
语种英语
WOS记录号WOS:000359359300004
源URL[http://ir.qibebt.ac.cn/handle/337004/6504]  
专题青岛生物能源与过程研究所_仿真模拟团队
作者单位1.Vrije Univ Amsterdam, Sci Comp & Modeling NV, NL-1081HV Amsterdam, Netherlands
2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China
3.QIBEBT CAS, Qingdao Key Lab Solar Energy Utilizat & Energy St, Qingdao 266101, Shandong, Peoples R China
4.Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
推荐引用方式
GB/T 7714
Lu, You,Lan, Zhenggang,Thiel, Walter,et al. Computational Modeling of Photoexcitation in DNA Single and Double Strands[J]. PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS,2015,356(1):89-122.
APA Lu, You,Lan, Zhenggang,Thiel, Walter,Barbatti, M,Borin, AC,&Ullrich, S.(2015).Computational Modeling of Photoexcitation in DNA Single and Double Strands.PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS,356(1),89-122.
MLA Lu, You,et al."Computational Modeling of Photoexcitation in DNA Single and Double Strands".PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS 356.1(2015):89-122.

入库方式: OAI收割

来源:青岛生物能源与过程研究所

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