Computational Modeling of Photoexcitation in DNA Single and Double Strands | |
Lu, You1; Lan, Zhenggang2,3; Thiel, Walter4; Barbatti, M; Borin, AC; Ullrich, S | |
2015 | |
发表期刊 | PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS |
卷号 | 356期号:1页码:89-122 |
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. |
文章类型 | Review |
关键词 | Base Pairing Base Stacking Charge Transfer Delocalized State Dna Strand Exciton Hydrogen Bond Nonadiabatic Dynamics Photoexcitation Qm/mm |
WOS标题词 | Science & Technology ; Physical Sciences |
DOI | 10.1007/128_2014_533 |
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研究方向 | Chemistry |
WOS类目 | Chemistry, Multidisciplinary |
WOS记录号 | WOS:000359359300004 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.qibebt.ac.cn/handle/337004/6504 |
专题 | 蛋白质设计研究组 |
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. |
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