ABSORPTION SPECTRA OF NUCLEIC ACID BASES IN WATER ENVIRONMENT: INSIGHTS INTO FROM COMBINED QM/MM AND CLUSTER-CONTINUUM MODEL CALCULATIONS

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	ABSORPTION SPECTRA OF NUCLEIC ACID BASES IN WATER ENVIRONMENT: INSIGHTS INTO FROM COMBINED QM/MM AND CLUSTER-CONTINUUM MODEL CALCULATIONS
	Zhao, Yuan ; Cao, Zexing ; Cao ZX(曹泽星)
刊名	http://dx.doi.org/10.1142/S0219633613410137
	2013
关键词	RESOLVED PHOTOELECTRON-SPECTROSCOPY DENSITY-FUNCTIONAL THEORY ELECTRONIC RELAXATION DYNAMICS MAGNETIC CIRCULAR-DICHROISM EXCITED-STATE DYNAMICS AB-INITIO CALCULATIONS GAS-PHASE AQUEOUS-SOLUTION MOLECULAR-DYNAMICS DNA BASES
英文摘要	Ministry of Science and Technology [2011CB808504, 2012CB214900]; National Science Foundation of China [21133007]; Electronic spectra of uracil, thymine, adenine, guanine, and cytosine in the gas phase and aqueous solution have been studied by extensive time-dependent density functional calculations. Calculations show that the Quantum mechanics/molecular mechanics (QM/MM) geometry optimization based on the molecular dynamics (MD) equilibrated configuration can locate an optimal solvated cluster for the base solvation, and the combined QM/MM and cluster-continuum computational protocol is capable of handling the solvent effect on the excited states of nucleic acid bases and providing realistic absorption spectra in water environment with relatively low computational costs. Generally, the vertical excitation energies in aqueous solution by PCM/TD-X3LYP calculations show excellent agreement with the experimental observations and the maximum deviation is less than 0.2 eV. The present results reveal that the hydrogen bond network around the excited-state base and its dipole moment change may remarkably modify the absorption spectra of nucleic acid bases in aqueous solution.
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88713]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhao, Yuan,Cao, Zexing,Cao ZX. ABSORPTION SPECTRA OF NUCLEIC ACID BASES IN WATER ENVIRONMENT: INSIGHTS INTO FROM COMBINED QM/MM AND CLUSTER-CONTINUUM MODEL CALCULATIONS[J]. http://dx.doi.org/10.1142/S0219633613410137,2013.
APA	Zhao, Yuan,Cao, Zexing,&曹泽星.(2013).ABSORPTION SPECTRA OF NUCLEIC ACID BASES IN WATER ENVIRONMENT: INSIGHTS INTO FROM COMBINED QM/MM AND CLUSTER-CONTINUUM MODEL CALCULATIONS.http://dx.doi.org/10.1142/S0219633613410137.
MLA	Zhao, Yuan,et al."ABSORPTION SPECTRA OF NUCLEIC ACID BASES IN WATER ENVIRONMENT: INSIGHTS INTO FROM COMBINED QM/MM AND CLUSTER-CONTINUUM MODEL CALCULATIONS".http://dx.doi.org/10.1142/S0219633613410137 (2013).