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分子对接与分子动力学计算模拟概论
Progress in Molecular Docking and Molecular Dynamics Simulation

DOI: 10.12677/CC.2019.31001, PP. 1-10

Keywords: 计算生物学，分子对接，分子动力学，受体，配体，分子设计
Computational Biology, Molecular Docking, Molecular Dynamics, Receptor, Ligand, Molecular Design

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Abstract:

随着现代生命科学的快速发展，计算生物学已逐步成为现代生命科学研究的核心学科和方法之一。计算生物学从蛋白质序列预测蛋白质三维结构以及动力学特征，到研究生物大分子结构与功能的关系、生物大分子之间相互作用以及生物大分子与配体的相互作用，促进了蛋白质工程、蛋白质设计和计算机辅助药物设计的发展。
With the rapid development of modern life science, computational biology has gradually become one of the core disciplines and methods of modern life science research. Computational biology predicts the three-dimensional structure and dynamic characteristics of proteins from protein sequence to study the relationship between the structure and function of biological macromolecules, the interaction between biological macromolecules and ligands, and promotes the development of protein engineering, protein design and computer-aided drug design.

References

[1]  徐书华, 金力. 计算生物学[J]. 科学, 2009, 61(4): 34-37.
[2]  赵晨, 夏春光, 于敏, 潘月, 王辂. 分子对接软件在药物设计中的应用[J]. 中国抗生素杂志, 2015, 40(3): 234-240.
[3]  任洁, 魏静. 分子对接技术在中药研究中的应用[J]. 中国中医药信息杂志, 2014, 21(1): 123-125.
[4]  Lu, J. (2011) Molecular Docking and Molecular Dynamics Simulations of Inhibitors Binding to Jack Bean Urease. Acta Chimica Sinica, 69, 2427-2433.
[5]  Shoichet, B., Kuntz, I. and Bodian, D. (1992) Molecular Docking Using Shape Descriptors. Journal of Computational Chemistry, 13, 380-397.
https://doi.org/10.1002/jcc.540130311
[6]  Doman, T., McGovern, S., Witherbee, B., et al. (2002) Molecular Docking and High-Throughput Screening for Novel Inhibitors of Protein Tyrosine Phosphatase-1B. Journal of Medicinal Chemistry, 45, 2213-2221.
https://doi.org/10.1021/jm010548w
[7]  Li, Z., et al. (2011) Molecular Docking Methods Based on Drug Dis-covery Grid. Journal of Huazhong University of Science and Technology, 32, 259-261.
[8]  许先进, 王存新. 分子对接方法在药物发现之外领域的应用[J]. 北京工业大学学报, 2017, 43(12): 1872-1880.
[9]  Gao, W. (2015) Mo-lecular Dynamics Simulation of Fracture in Micro and Nano Scale. Foreign Electronic Measurement Technology, 10, 178-190.
[10]  Sun, X., Pei, S., Wang, J., et al. (2017) Coarse-Grained Molecular Dynamics Simulation Study on Spherical and Tube-Like Vesicles Formed by Amphiphilic Copolymers. Journal of Polymer Science Part B: Polymer Physics, 55, 1220-1226.
https://doi.org/10.1002/polb.24376
[11]  Smith, J., Borodin, O., Smith, G. and Kober, E.M. (2007) A Molecular Dynamics Simulation and Quantum Chemistry Study of Poly(Dimethylsiloxane)-Silica Nanoparticle Interactions. Journal of Polymer Science Part B: Polymer Physics, 45, 1599-1615.
https://doi.org/10.1002/polb.21119
[12]  李春艳, 刘华, 刘波涛. 分子动力学模拟基本原理及研究进展[J]. 广州化工, 2011, 39(4): 11-13.
[13]  Frank, M., Gutbrod, P., Hassayoun, C. and von der Lieth, C.-W. (2003) Dynamic Molecules: Molecular Dynamics for Everyone. An Internet-Based Access to Molecular Dynamic Simulations: Basic Concepts. Journal of Molecular Modeling, 9, 308-315.
https://doi.org/10.1007/s00894-003-0144-y
[14]  Yoshikawa, K. (2005) Single Macromolecules: Hierarchic Thermodaynamics, Irreversibility and Biological Function. Journal of Biological Physics, 31, 243-248.
https://doi.org/10.1007/s10867-005-7285-4
[15]  Xu, Y. (2014) Molecular Dynamics Simulation of Water Mole-cules Adsorbed at Muscovite Surface. CIESE Journal, 12, 226-239.
[16]  Markevitch, A., Smith, S., Romanoy, D., et al. (2003) Nonadiabatic Dynamics of Polyatomic Molecules and Ionsin Strong Laser Fields. Physical Review A, 68, Article ID: 011402.
https://doi.org/10.1103/PhysRevA.68.011402
[17]  李博, 刘明, 胡文祥. 芬太尼类化合物与阿片μ受体相互作用的分子对接与分子动力学模拟[J]. 物理化学学报, 2010, 26(1): 206-214.
[18]  陈莹, 王秀英, 赵俊卿. 小尺寸金属团簇熔化过程的分子动力学模拟[J]. 物理化学学报, 2008, 24(11): 2042-2046.
[19]  汪志刚, 邱姝颖, 文玉华. 纳米团簇熔化过程的分子动力学模拟[J]. 原子与分子物理学报, 2008, 25(4): 848-852.
[20]  郑燕升, 卓志昊, 莫倩, 李军生. 离子液体的分子模拟与量化计算[J]. 化学进展, 2011, 23(9): 1862-1870.
[21]  王丽, 边秀房, 李辉. 金属Cu 熔化结晶过程的分子动力学模拟[J]. 化学物理学报, 2000, 13(5): 544-550.
[22]  程妍, 刘仲林. 计算生物学——一门充满活力的新兴交叉学科[J]. 科学学与科学技术管理, 2006(3): 11-15.
[23]  梁丹, 薄文浩, 姜立波. 生物学新兴前沿学科——计算生物学[J].中国林业教育, 2007, 35(1): 139-142.
[24]  Liu, M. and Hu, W.X. (2017) Using Deep Belief Network and Computation Methods to Improve Opioid Receptor Biological Activity Prediction, Novel Agonists and Antagonists Structural Modeling. 2nd International Conference on Manufacturing Science and Information Engineering (ICMSIE), Guangzhou, 538-543.
[25]  Wang, L., Hu, W.X. and Liu, X.L. (2009) The Modeling of Three-Dimensional Structure of Human μ-Opioid Receptor and the Study of Molecular Docking of Fentanyl Analogs. Computers and Applied Chemistry, 26, 746-750.
[26]  胡文祥, 李博. 比较化学——构筑量子化学通向分子药学的桥梁[M]. 北京: 化学工业出版社, 2013.
[27]  刘明, 马密霞, 韩谢. 《书评: 比较化学——构筑量子化学通向分子药学的桥梁》[J]. 比较化学, 2018, 2(1): 6-10.

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