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题名: Free Energy Calculation for Base Pair Dissociation in a DNA Duplex
作者: Wu, SG ;  Feng, D
刊名: ACTA PHYSICO-CHIMICA SINICA
出版日期: 2016
卷号: 32, 期号:5, 页码:1282-1288
关键词: Potential of mean force ;  Hydrogen bond ;  Molecular dynamics simulation ;  Umbrella sampling
学科分类: Chemistry
DOI: http://dx.doi.org/10.3866/PKU.WHXB201602185
通讯作者: Wu, SG (reprint author), Sichuan Normal Univ, Coll Chem & Mat Sci, Chengdu 610068, Peoples R China. ;  Wu, SG (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China.
文章类型: Article
英文摘要: DNA is the main genetic material for living organisms including many viruses. DNA duplex, coded with A=T and G=C base pairs, is well suited for biological information storage. The interactions between two bases in a base pair contribute to the stability of DNA duplex, and are further related to gene replication and transcription. In this study, we use all-atom Molecular dynamics (MD) simulations combined with Umbrella sampling (US) method to determine the free energy profiles and explore the molecular details for base pair dissociations. Four groups of DNA duplexes with different sequences have been constructed and a total of 4.3 mu s MD simulations have been carried out. In the potential of mean force (PMF) profile for G equivalent to C base pair dissociation (denoted as PMF-PGC), we observed three peaks, which correspond to the three moments G equivalent to C base pair loses its three hydrogen bonds respectively. Differently, A=T base pair loses its two hydrogen bonds within a very short time. As a result, only one hydrogen bond rupture peak was observed in its PMF curve (denoted as PMF-PAT). Compared with PMF-PAT, the overall free energy barrier in PMF-PGC is higher, which is due to the better stability of G equivalent to C than A=T. In the latter sections of both PMFs, free energies are still increasing, which is mainly resulted from the rigidity of DNA duplex backbone. We have also investigated the impact of neighboring base pairs on the stability of middle one. It is found that neighboring G equivalent to C base pairs increase the stability of A=T base pair while neighboring C equivalent to G base pairs reduce the stability of A=T base pair. Additionally, neighboring T=A base pairs have little influence on the stability of A=T base pair.
类目[WOS]: Chemistry, Physical
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATIONS ;  PARTICLE MESH EWALD ;  NUCLEIC-ACIDS ;  FORCE-FIELD ;  RNA ;  TRIPHOSPHATE ;  MECHANICS ;  GROMACS
收录类别: SCI
项目资助者: National Natural Science Foundation of China [11405113] ;  Science and Technology Plan of Sichuan Province, China [2010JY0122] ;  Science Research Fund of Sichuan Normal University, China [10MSL02]
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/21649
Appears in Collections:理论物理所2016年知识产出_期刊论文

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Recommended Citation:
Wu, SG,Feng, D. Free Energy Calculation for Base Pair Dissociation in a DNA Duplex[J]. ACTA PHYSICO-CHIMICA SINICA,2016,32(5):1282-1288.
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