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题名: Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules
作者: Cao Liao-Ran1;  Zhang Chun-Yu2;  Zhang Ding-Lin1;  Chu Hui-Ying1;  Zhang Yue-Bin1;  Li Guo-Hui1
关键词: Molecular dynamics simulation ;  Force field ;  Enhanced sampling ;  Enzyme reaction
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2017-05-31
DOI: 10.3866/PKU.WHXB201704144
卷: 33, 页:1354-1365
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Molecular dynamics simulation (MDS) has gained increasing importance in current-day scientific research, as the supplement, guidance, or even replacement of experiments. In this review, we briefly introduce the history of the development of molecular dynamics simulation, focusing on recent progress including new-generation force fields, modern enhanced sampling schemes, and application for the investigation of complex biomolecules.
关键词[WOS]: GROMOS FORCE-FIELD ;  CLASSICAL DRUDE OSCILLATORS ;  REPLICA-EXCHANGE ALGORITHM ;  ELECTRONIC-ENERGY TRANSFER ;  GUIDED LANGEVIN DYNAMICS ;  HYDRATION FREE-ENERGIES ;  CONFORMATIONAL-ANALYSIS ;  INTERACTION PARAMETERS ;  COMPUTER-SIMULATIONS ;  ENZYMATIC-REACTIONS
语种: 英语
WOS记录号: WOS:000403249300013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152090
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, Dalian 116023, Liaoning Provin, Peoples R China
2.Liaohe Oil Field Gen Hosp, Panjin 124010, Liaoning Provin, Peoples R China

Recommended Citation:
Cao Liao-Ran,Zhang Chun-Yu,Zhang Ding-Lin,et al. Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules[J]. ACTA PHYSICO-CHIMICA SINICA,2017,33:1354-1365.
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