Register
ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2016,Vol.32>> Issue(10)>> 2620-2627     doi: 10.3866/PKU.WHXB201606224         中文摘要
Effect of Y220C Mutant on the Conformational Transition of p53C Probed by Molecular Dynamics Simulation
SHEN Hong-Chen1, DING Ji-Yong1, LI Li2, LIU Fu-Feng1,3
1 Department of Biochemical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, P. R. China;
2 College of Marine and Environmental Sciences, Tianjin University of Science & Technology, Tianjin 300457;
3 College of Biotechnology, Tianjin University of Science & Technology, Tianjin 300457, P. R. China
Full text: PDF (4855KB) HTML Export: BibTeX | EndNote (RIS)

At present, p53 is the tumor suppressor protein with the highest known frequency of mutation. Mutations in p53 will lead to the loss of its anti-cancer function and initiate cancers. The majority of the mutations in p53 are located in its core DNA binding domain (p53C). One of the most frequent mutation in p53C is Y220C. However, the molecular mechanism of the conformational transition of the Y220C mutant of p53C remains unclear, although it is known that the Y220C mutant greatly decreases the stability of p53C. In this study, molecular dynamics (MD) simulations are used to probe the conformational transition of the Y220C mutant of p53C. The Y220C cluster including residues 138-164 and 215-238, which are strongly affected by the mutant, is identified. The Y220C mutant decreases the content of β-sheets in the Y220C cluster. The Y220C mutation not only disrupts the hydrogen bonds between the mutated residue and surrounding residues such as Leu145 and Thr155, but also weakens the hydrogen bonds between S3 and S8 of the Y220C cluster. This causes the volume of the hydrophilic cavity to increase, accelerating water molecule entry into the cavity, which eventually unfolds the protein. The above MD results explain the molecular mechanism of the Y220C mutant in the conformational transition of p53C. These findings will benefit virtual screening and design of novel stabilizers of the mutant Y220C of p53C.



Keywords: Cancer   p53   Residue mutation   Conformational transition   Molecular dynamics simulation  
Received: 2016-04-06 Accepted: 2016-06-21 Publication Date (Web): 2016-06-22
Corresponding Authors: LIU Fu-Feng Email: fufengliu@tju.edu.cn

Fund: The project was supported by the National Natural Science Foundation of China (21576199).

Cite this article: SHEN Hong-Chen, DING Ji-Yong, LI Li, LIU Fu-Feng. Effect of Y220C Mutant on the Conformational Transition of p53C Probed by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2016,32 (10): 2620-2627.    doi: 10.3866/PKU.WHXB201606224

(1) Sheng, R.; Hu, C. Q.; Huang, W. H.; Hu, Y. Z. Acta Phys. -Chim. Sin. 2007, 23, 1815. [盛荣, 胡纯琦, 黄文海, 胡永洲. 物理化学学报, 2007, 23, 1815.] doi: 10.3866/PKU.WHXB20071131
(2) Duffy, M. J.; Synnott, N. C.; McGowan, P. M.; Crown, J.; O'Connor, D.; Gallagher, W. M. Cancer Treat. Rev. 2014, 40 (10), 1153. doi: 10.1016/j.ctrv.2014.10.004
(3) Okorokov, A. L.; Orlova, E. V. Curr. Opin. Struct. Biol. 2009, 19 (2), 197. doi: 10.1016/j.sbi.2009.02.003
(4) Bykov, V. J.; Wiman, K. G. FEBS Lett. 2014, 588 (16), 2622. doi: 10.1016/j.febslet.2014.04.017
(5) Bullock, A. N.; Henckel, J.; Fersht, A. R. Oncogene 2000, 19 (10), 1245. doi: 10.1038/sj.onc.1203434
(6) Petitjean, A.; Mathe, E.; Kato, S.; Ishioka, C.; Tavtigian, S. V.; Hainaut, P.; Olivier, M. Hum. Mutat. 2007, 28 (6), 622. doi: 10.1002/humu.20495
(7) Liu, F. F.; Dong, X. Y.; Sun, Y. Acta Phys. -Chim. Sin. 2010, 26, 1643. [刘夫锋, 董晓燕, 孙彦. 物理化学学报, 2010, 26, 1643.] doi: 10.3866/PKU.WHXB20100613
(8) Zhang, N.; Liu, F. F.; Dong, X. Y.; Sun, Y. J. Phys. Chem. B 2012, 116 (24), 7040. doi: 10.1021/jp300171h
(9) Liu, F. F.; Ji, L.; Dong, X. Y.; Sun, Y. J. Phys. Chem. B 2009, 113 (32), 11320. doi: 10.1021/Jp905580j
(10) Ng, J.W. K.; Lama, D.; Lukman, S.; Lane, D. P.; Verma, C. S.; Sim, A. Y. L. Proteins 2015, 83 (12), 2240. doi: 10.1002/prot.24940
(11) Espinoza-Fonseca, L. M.; Trujillo-Ferrara, J. G. Biochem. Biophys. Res. Commun. 2006, 343 (1), 110. doi: 10.1016/j.bbrc.2006.02.129
(12) Calhoun, S.; Daggett, V. Biochemistry 2011, 50 (23), 5345. doi: 10.1021/bi200192j
(13) Xu, Z. Y.; Zhao, L. L.; Cao, Z. X.; Wang, J. H. Acta Phys. -Chim. Sin. 2012, 28, 1665. [许朝莹, 赵立岭, 曹赞霞, 王吉华. 物理化学学报, 2012, 28, 1665.] doi: 10.3866/PKU.WHXB201204182
(14) Ding, J. Y.; Shen, H. C.; Liu, F. F. Chem. J. Chin. Univ. 2016, 37 (4), 706. [丁吉勇, 沈洪辰, 刘夫锋. 高等学校化学学报, 2016, 37 (4), 706.] doi: 10.7503/cjcu20150790
(15) Boeckler, F. M.; Joerger, A. C.; Jaggi, G.; Rutherford, T. J.; Veprintsev, D. B.; Fersht, A. R. Proc. Natl. Acad. Sci. U. S. A. 2008, 105 (30), 10360. doi: 10.1073/pnas.0805326105
(16) Joerger, A. C.; Ang, H. C.; Fersht, A. R. Proc. Natl. Acad. Sci. U. S. A. 2006, 103 (41), 15056. doi: 10.1073/pnas.0607286103
(17) Pronk, S.; Pall, S.; Schulz, R.; Larsson, P.; Bjelkmar, P.; Apostolov, R.; Shirts, M. R.; Smith, J. C.; Kasson, P. M.; vander Spoel, D.; Hess, B.; Lindahl, E. Bioinformatics 2013, 29 (7), 845. doi: 10.1093/bioinformatics/btt055
(18) Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Intermolecular Forces; Pullman, B. Ed.; Reidel:Dordecht, Holland, 1981; p 331.
(19) Van Gunsteren, W. F.; Billeter, S. R.; Eising, A. A.; Hünenberger, P. H.; Krüger, P.; Mark, A. E.; Scott, W. R. P.; Tironi, I. G. The GROMOS96 Manual and User Guide. InBiomolecular Simulation; Vdf Hochschulverlag AG an derETH: Zürich, Groninigen, 1996.
(20) Hess, B. J. Chem. Theory Comput. 2008, 4 (1), 116. doi: 10.1021/ct700200b
(21) Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089. doi: 10.1063/1.464397
(22) Bussi, G.; Donadio, D.; Parrinello, M. J. Chem. Phys. 2007, 126 (1), 014101. doi: 10.1063/1.2408420
(23) Parrinello, M.; Rahman, A. J. Appl. Phys. 1981, 52, 7182. doi: 10.1063/1.328693
(24) Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graph. Model. 1996, 14 (1), 33. doi: 10.1016/0263-7855(96)00018-5
(25) Liu, F. F.; Liu, Z.; Bai, S.; Dong, X. Y.; Sun, Y. J. Chem. Phys. 2012, 136 (14), 145101. doi: 10.1063/1.3702195
(26) Basse, N.; Kaar, J. L.; Settanni, G.; Joerger, A. C.; Rutherford, T. J.; Fersht, A. R. Chem. Biol. 2010, 17 (1), 46. doi: 10.1016/j.chembiol.2009.12.011

1. WU Shao-Gui, FENG Dan.Free Energy Calculation for Base Pair Dissociation in a DNA Duplex[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1282-1288
2. LIU Zi-Yu, LIAO Qi, JIN Zhi-Qiang, ZHANG Lei, ZHANG Lu.Effect of Electrolytes on the Interfacial Behavior of Nonionic-Anionic Surfactant Solutions Using Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2016,32(5): 1168-1174
3. XIE Wei, XU Ze-Ren, WANG Ming, XU Si-Chuan.Molecular Dynamics Simulation for Levo-Benzedrine to Transmit through Molecular Channels within D3R[J]. Acta Phys. -Chim. Sin., 2016,32(4): 907-920
4. LI Qing, YANG Deng-Feng, WANG Jian-Hua, WU Qi, LIU Qing-Zhi.Biomimetic Modification and Desalination Behavior of (15,15) Carbon Nanotubes with a Diameter Larger than 2 nm[J]. Acta Phys. -Chim. Sin., 2016,32(3): 691-700
5. MENG Xian-Mei, ZHANG Shao-Long, ZHANG Qing-Gang .Effect of the Allosteric Inhibitor Efavirenz on HIV-1 Reverse Transcriptase by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2016,32(2): 436-444
6. ZHANG Qiang, CHENG Cheng, ZHANG Xia, ZHAO Dong-Xia.Jump Rotational Mechanism of Ammonium Ion in Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2015,31(8): 1461-1467
7. Lü Ye-Qing, ZHENG Shi-Li, WANG Shao-Na, DU Hao, ZHANG Yi.Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions: A Molecular Dynamics Simulation Study[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1045-1053
8. SHEN Zhuang-Lin, HE Gao-Hong, ZHANG Ning, HAO Ce.Molecular Dynamics Simulation of Reverse-Osmotic Salt Rejection and Water Transport through Double-Walled Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2015,31(6): 1025-1034
9. ZHANG He, LU Jun-Rui, MU Jiang-Bei, LIU Jin-Biao, YANG Xu-Yun, WANG Mei-Jun, ZHANG Rui-Bo.Molecular Dynamics Simulation and Antibacterial Mechanism of 3MBA Derivatives as FtsZ Protein Inhibitors[J]. Acta Phys. -Chim. Sin., 2015,31(3): 566-575
10. ZHU Yu-Feng, CAO Zan-Xia, ZHAO Li-Ling, WANG Ji-Hua.Conformational Change Characteristics in the Intrinsically Disordered FlgM Protein from a Hyperthermophile at Two Different Temperatures[J]. Acta Phys. -Chim. Sin., 2015,31(2): 384-392
11. WANG Tai-Yang, ZOU Chang-Jun, LI Dai-Xi, CHEN Zheng-Long, LIU Yuan, LI Xiao-Ke, LI Ming.Theoretical Investigation on Cyclodextrin Inclusion Complexes with Organic Phosphoric Acid as Corrosion Inhibitor[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2294-2302
12. WANG Kun, LIU Juan-Fang, CHEN Qing-Hua.Molecular Dynamics Simulation of Pd Clusters Deposited on Pd/Ag Substrates[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2091-2098
13. GAO Wen-Xiu, WANG Hong-Lei, LI Shen-Min.Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2014,30(9): 1625-1633
14. YU Da-Qi, TU Yu-Hai, LAI Lu-Hua.Molecular Interactions of Bacterial Chemoreceptor Assemblies[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1347-1353
15. ZHANG Xiang-Xiong, CHEN Min.Influence of Homogeneous Electric Field on the Structure and Growth of Ice[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1208-1214
16. BAI Shu, CHANG Ying, LIU Xiao-Juan, LIU Fu-Feng.Interactions between Trehalose and Amino Acids by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2014,30(7): 1239-1246
17. LÜ Wen-Jie, HU Yao-Feng, ZHAN Bi-Cai, LIU Zhen-Hai, SHANG Ya-Zhuo, WANG Hua-Lin, LIU Hong-Lai.Study on Mechanism of Surfactant Influencing on Sludge Dewatering Performance:Molecular Dynamics Simulations of the Interaction between Gemini Surfactant and Polyelectrolyte[J]. Acta Phys. -Chim. Sin., 2014,30(5): 811-820
18. AI Yi-Xin, LU Jun-Rui, XIN Chun-Wei, MU Jiang-Bei, YANG Xu-Yun, ZHANG He.Simulated Mechanism of Triclosan in Modulating the Active Site and Loop of FabI by Computer[J]. Acta Phys. -Chim. Sin., 2014,30(3): 559-568
19. MEI Qing-Qing, HOU Min-Qiang, NING Hui, MA Jun, YANG De-Zhong, HAN Bu-Xing.Microstructure and Intermolecular Interactions of [Bmim][PF6]+Water+ Alcohol Systems: A Molecular Dynamics Simulation Study[J]. Acta Phys. -Chim. Sin., 2014,30(12): 2210-2215
20. SUN Qian, YANG Xiong-Bo, GAO Ya-Jun, ZHAO Jian-Wei.Molecular Dynamics Simulation of the Deformation Behavior of Ag Nanowires with Different Twin Boundary Density under Tension Loading[J]. Acta Phys. -Chim. Sin., 2014,30(11): 2015-2023
21. ZHANG Ji-Wei, BIAN Fu-Yong, SHI Guo-Jun, XU Si-Chuan.Molecular Dynamics Simulation of Dopamine Diffusion within and Permeation through POPC Phospholipid Bilayer Membrane[J]. Acta Phys. -Chim. Sin., 2014,30(1): 183-193
22. SHAN Sheng-Sheng, YAN Chao, XU Liang.Dihedral Dynamics Analyses of the Polymorphic Properties of Zn2+-Bound Amyloid β40 (Aβ40) and β42 (Aβ42)[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2630-2638
23. SUN Wei, ZHANG Jin-Jiang, ZHAO Jian-Wei.Molecular Dynamics Simulation of a Nanosized Device[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1931-1936
24. WU Xiao-Min, YUAN Xiao-Hui, XUE Shu-Lei, ZHA Ling-Sheng, WANG Guang-Li, ZHANG Hai-Jun.Research Progress of the Trp-Cage Formation and Its Folding Mechanism[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1842-1850
25. ZHANG Ning, LI Wei-Zhong, CHEN Cong, ZUO Jian-Guo.Evaluation of the Application of Hydrogen Bonding Criteria to DMSO Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1891-1899
26. GE Zhen-Peng, SHI Yan-Chao, LI Xiao-Yi.Effects of Orthogonal Electric Field on Water Flux through a Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1655-1660
27. BAI Shu, LI Hao, ZHANG Lin.Standing Orientation of Lysozymes Induced by Electrostatically Repulsive Surface[J]. Acta Phys. -Chim. Sin., 2013,29(04): 849-857
28. SUN Wei-Qi, ZHANG Ji-Long, ZHENG Qing-Chuan, SUN Zhi-Wei, ZHANG Hong-Xing.Molecular Dynamics Simulations of the Unbinding of Phenylsulfonamide from Carbonic Anhydrase II[J]. Acta Phys. -Chim. Sin., 2013,29(04): 843-848
29. SONG Fenhong, LIU Chao, ZHOU Xuan.Molecular Dynamics Simulation of Heterogeneous Nucleation of Argon Vapor onto a Spherical Solid Particle[J]. Acta Phys. -Chim. Sin., 2013,29(04): 715-722
30. SHI Ji-Pei, ZHAO Juan, YANG Fan, WANG Jian-Ping.Femtosecond Two-Dimensional Infrared Spectroscopy of N-Ethypropionamide[J]. Acta Phys. -Chim. Sin., 2013,29(04): 695-700
31. BAI Shu, ZHOU Rong, LIU Fu-Feng.Rational Design of Affinity Ligand for the Oriented Immobilization of Trypsin[J]. Acta Phys. -Chim. Sin., 2013,29(02): 439-448
32. WANG Xiao-Juan, LI Zhi-Yi, LIU Zhi-Jun.Molecular Dynamics Simulations on Hydrolysis of Zinc Acetate in Supercritical Water[J]. Acta Phys. -Chim. Sin., 2013,29(01): 23-29
33. GE Song, CHEN Min.Effects of Surface Charge and Electric Field on the Interfacial Thermal Resistance at Liquid/Solid Interfaces[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2939-2943
34. DONG Xiao-Yan, DU Wen-Jie, LIU Fu-Feng.Molecular Dynamics Simulation and Binding Free Energy Calculation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Peptide Inhibitors[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2735-2744
35. WANG Ding, TIAN Guo-Cai.Simulation Study of the Effect ofMethanol on the Structure and Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2558-2566
36. LUO Fang, GAO Jian, CHENG Yuan-Hua, CUI Wei, JI Ming-Juan.Interaction Mechanisms of Inhibitors of Glucoamylase by Molecular Dynamics Simulations and Free Energy Calculations[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2191-2201
37. WANG Yan-Hong, CHEN Yu-Juan, BAO Ling, LANG Xue-Mei, FAN Shuan-Shi.Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1683-1690
38. XU Zhao-Ying, ZHAO Li-Ling, CAO Zan-Xia, WANG Ji-Hua.Effects of the Residue Mutations on the Segment of P53-DNA Binding Region Based on Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1665-1675
39. LAI Li-Shan, WU Yong-Quan, SHEN Tong, ZHANG Ning, GAO Shuai.Molecular Dynamics Simulation of Induced Solidification Process of Pure Liquid Fe by Al2O3 Nanoparticles[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1347-1354
40. LÜ Yong-Jun, CHEN Min.Molecular Transport through Finite-Length Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1070-1076
41. GAO Yu-Fei, MENG Qing-Yuan, ZHANG Lu, LIU Jia-Qiu, JING Yu-Hang.Molecular Dynamics Simulation of Thermal Transport Properties for Boron Nitride Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1077-1084
42. ZHANG Xia, ZHANG Qiang, ZHAO Dong-Xia.Quasi-Elastic Neutron Scattering Spectroscopy of the 1-Propanol/Water Solution by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1037-1044
43. LI Hai-Lan, JIA Yu-Xiang, HU Yang-Dong.Molecular Dynamics Simulation of the Desalination of Sea Water by a Forward Osmosis Membrane Containing Charged Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(03): 573-577
44. LIU Zhen, LIU Gou-Sheng, YU Jian-Guo.Effect of Primary Alkylamine Adsorption on Muscovite Hydrophobicity[J]. Acta Phys. -Chim. Sin., 2012,28(01): 201-207
45. ZHANG Xia, ZHANG Qiang, ZHAO Dong-Xia.Hydrogen Bond Lifetime Definitions and the Relaxation Mechanism in Water Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2547-2552
46. JIN Yi, WANG Yue, BIAN Fu-Yong, SHI Qiang, GE Mao-Fa, WANG Shu, ZHANG Xing-Kang, XU Si-Chuan.Three-Dimensional Structure of Dopamine 3-Subtype Receptor with the Active Site Residues for the Binding of Dopamine[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2432-2446
47. XU Pei-Jun, TANG Yuan-Yuan, ZHANG Jing, ZHANG Zhi-Bo, WANG Kun, SHAO Ying, SHEN Hu-Jun, MAO Ying-Chen.Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1839-1846
48. LIU Yun-Hong, GAO Ya-Jun, WANG Fen-Ying, ZHU Tie-Min, ZHAO Jian-Wei.Molecular Dynamics Simulation of the Influence of Crystal Orientation on the Formation Probability of Silver Monoatomic Chains during Stretching[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1341-1345
49. CHEN Cong, LI Wei-Zhong, SONG Yong-Chen, WENG Lin-Dong.Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1372-1378
50. LIU Zhen-Hai, SHANG Ya-Zhuo, HUANG Yong-Min, PENG Chang-Jun, LIU Hong-Lai.Disassembly of Polyelectrolyte/Surfactants Complex Induced by Macroions[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1135-1142
51. HU Song-Qing, YU Li-Jun, YAN You-Guo, ZHANG Jun, REN Zhen-Jia, TI Yang.Experimental and Theoretical Study of the Synergistic Inhibitive Effect of SDBS and HA[J]. Acta Phys. -Chim. Sin., 2011,27(02): 275-280
52. JIA Yu-Xiang, LI Yan, HU Yang-Dong.Behavior of Carbon Nanotube Membranes as Channels of Salt and Water in Forward Osmosis Process[J]. Acta Phys. -Chim. Sin., 2011,27(01): 228-232
53. LIU Xiao-Yu, LI Chun, TIAN Wen-Yu, CHEN Tao, WANG Lu-Hua, ZHENG Zhong, ZHU Jian-Bo, SUN Mao, LIU Chun-Li.Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite[J]. Acta Phys. -Chim. Sin., 2011,27(01): 59-64
54. SUN Hao, JIANG Yong-Jun, YU Qing-Sen, GAO Hui.Molecular Dynamics Simulations on the Role of Structural Mg2+ Ions in Phosphoryl Transfer Catalyzed by GSK-3β[J]. Acta Phys. -Chim. Sin., 2011,27(01): 207-212
55. QIAO Gui-Min, REN Zhen-Jia, ZHANG Jun, HU Song-Qing, YAN You-Guo, TI Yang.Molecular Dynamics Simulation of Corrosive Medium Diffusion in Corrosion Inhibitor Membrane[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3041-3046
56. KE Yan-Rong, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.Homology Modeling and Structure Validation of the Adenosine A1 Receptor[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2833-2839
57. ZHU Su-Hua, YAN Liu-Ming, JI Xiao-Bo, SHAO Chang-Le, LU Wen-Cong.Electroosmotic Drag of Water in Hydrated Potassium Perfluorosulfonated Polymer Membrane in External Electric Fields[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2659-2665
58. LIU Fu-Feng, JI Luo, DONG Xiao-Yan.Effects ofMolecular Volume and Fractional Polar Surface Area of Osmolytes on the Thermal Stability of Chymotrypsin Inhibitor 2[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2813-2820
59. LIU Fu-Feng, DONG Xiao-Yan, SUN Yan.Molecular Dynamics Simulation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Trehalose[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1643-1650
60. ZHANG Jun, YU Wei-Zhao, YAN You-Guo, YU Li-Jun, REN Zhen-Jia.Molecular Dynamics Simulation of the Adsorption Behavior of Imidazoline Corrosion Inhibitors on a Fe(001) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1385-1390
61. DING Wei, LIU Guo-Yu, YU Tao, QU Guang-Miao, CHENG Jie-Cheng, WU Jun-Zheng.Molecular Dynamics Simulations and Free Energy Perturbation Calculations of Alkyl Aryl Sulfonate[J]. Acta Phys. -Chim. Sin., 2010,26(03): 727-734
62. GAO Ting-Hong, LIU Rang-Su, ZHOU Li-Li, TIAN Ze-An, XIE Quan.Formation Properties of Cluster Structures during the Rapid Solidification of Liquid Ca7Mg3 Alloy[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2093-2100
63. FU Yi-Zheng, LIU Ya-Qing, LAN Yan-Hua.Molecular Dynamics Simulation on Compatibility of Hydroxyl-Terminated Polybutadiene/Plasticizer Blends[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1267-1272
64. ZHAO Jian-Wei, LIU Hong-Mei, NI Wen-Bin, GUO Yan, YIN Xing.Electron Transfer Studied at theMolecular Level[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1472-1480
65. SONG Qi-Sheng, GUO Xin-Li, YUAN Shi-Ling, LIU Cheng-Bu.Molecular Dynamics Simulation of Sodium Dodecyl Benzene Sulfonate Aggregation on Silica Surface[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1053-1058
66. SUN Hao, JIANG Yong-Jun, YU Qing-Sen, ZOU Jian-Wei.Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β[J]. Acta Phys. -Chim. Sin., 2009,25(04): 635-639
67. CHEN Xin-Yuan, LV Yang, LI Shen-Min.Molecular Dynamics Simulations on the Stability of (3+1) Mixed-Type Hybrid G-quadruplex in Human Telomere[J]. Acta Phys. -Chim. Sin., 2009,25(04): 783-791
68. CUI Wei, ZHANG Huai, JI Ming-Juan.Molecular Dynamics Simulations and Free Energy Calculations of a Novel Series of Protein Tyrosine Phosphatase 1B Difluoromethylenephosphonic Acid Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(04): 668-676
69. CAI Kai-Cong, WANG Jian-Ping.Molecular Dynamical Structures of Glycolaldehyde[J]. Acta Phys. -Chim. Sin., 2009,25(04): 677-683
70. ZHAO Yong-Shan, ZHENG Qing-Chuan, ZHANG Hong-Xing, CHU Hui-Ying, SUN Chia-Chung.Homology Modeling of Human Serine Racemase and Its Molecular Docking with Peptide Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(03): 417-422
71. CHEN Cong, LI Wei-Zhong.Molecular Dynamics Simulation of Hydrogen Bonding Characteristics in Aqueous Glycerol Solutions[J]. Acta Phys. -Chim. Sin., 2009,25(03): 507-512
72. PAN Guo-Xiang; NI Zhe-Ming; WANG Fang; WANG Jian-Guo; LI Xiao-Nian.Molecular Dynamics Simulation on Structure, Hydrogen-Bond and Hydration Properties of Diflunisal Intercalated Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2009,25(02): 223-228
73. FU Yi-Zheng; LIU Ya-Qing; MEI Lin-Yu; LAN Yan-Hua.Molecular Dynamics Simulation on Binding Energies and Mechanical Properties of HTPB and Different Crystal Faces of Al[J]. Acta Phys. -Chim. Sin., 2009,25(01): 187-190
74. LI Zhen-Quan; GUO Xin-Li; WANG Hong-Yan; LI Qing-Hua; YUAN Shi-Ling; XU Gui-Ying; LIU Cheng-Bu.Molecular Dynamics Simulation of Anionic Surfactant Aggregation at the Oil/Water Interface[J]. Acta Phys. -Chim. Sin., 2009,25(01): 6-12
75. CHEN Ying; WANG Xiu-Ying; ZHAO Jun-Qing.Molecular Dynamics Simulation on Melting of Metal Cluster with Small Size[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2042-2046
76. HU Jian-Ping; KE Guo-Tao; CHANG Shan; CHEN Wei-Zu; WANG Cun-Xin.Conformational Change of HIV-1 Viral DNA after Binding with Integrase[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1803-1810
77. ZHANG Jun; ZHAO Wei-Min; GUO Wen-Yue; WANG Yong; LI Zhong-Pu.Theoretical Evaluation of Corrosion Inhibition Performance of Benzimidazole Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1239-1244
78. SHEN Qiu-Chan; LIANG Wan-Chun; HU Xing-Bang; LI Hao-Ran.Molecular Dynamics Simulation for Formamide Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1169-1174
79. CUI Bao-Qiu; GONG Li-Dong; ZHAO Dong-Xia.Molecular Dynamics Simulation of Microperoxidase in Aqueous Solution in Terms of the ABEEM/MM Method[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1035-1040
80. ZHANG Rong; TAN Zai-You; ZHENG Dun-Sheng; LUO San-Lai; LI Hao-Ran.Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(03): 428-432
81. SHENG Rong; HU Chun-Qi; HUANG Wen-Hai; HU Yong-Zhou.Pharmacophore Model Construction of p53-MDM2 Binding Inhibitors[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1815-1820
82. LI Shu; LIU Lei; CAO Zhen; WANG Ji-Qiang; YAN Tian-Ying.Molecular Dynamics Simulation on a Eutectic Systemof LiTFSI/Urea[J]. Acta Phys. -Chim. Sin., 2007,23(07): 983-986
83. PENG Chuan-Xiao; WANG Li; ZHANG Yan-Ning.Amorphization of Ni Nanowires Induced by Strain Rate[J]. Acta Phys. -Chim. Sin., 2007,23(04): 517-520
84. ZHOU Zhen;YAN Tian-Ying;GAO Xue-Ping.Simulation and Design for Energy Storage Materials[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1168-1174
85. HOU Huai-Yu;CHEN Guo-Liang;CHEN Guang.Molecular Dynamics Simulation of the Structure Transformation before and after Ni Melting[J]. Acta Phys. -Chim. Sin., 2006,22(07): 771-776
86. LIU Chun-li; LI Chun-hua; CHEN Wei-zu; WANG Cun-xin.Study on Interaction between HIV-1 Integrase and Its Dicaffeoyl Inhibitors through Molecular Modeling Approach[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1229-1234
87. WU Xiao-ping; LIU Zhi-ping; WANG Wen-chuan.Molecular Dynamics Simulation of Gas Solubility in Room Temperature Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2005,21(10): 1138-1142
88. WU Xiao-ping; LIU Zhi-ping.Computer Simulation Study of the Mixtures of Room Temperature Ionic Liquid [bmim][BF4] and Water[J]. Acta Phys. -Chim. Sin., 2005,21(09): 1036-1041
89. FANG Mei-juan; LUO Shu-na; WANG He-qing; LIU Wan-yun; ZHAO Yu-fen.The Effect of Phosphoryl Oxygen on the Intermolecular Action of Alanine and Lysozyme[J]. Acta Phys. -Chim. Sin., 2005,21(09): 1042-1045
90. ZHANG Ai-Long; LIU Rang-Su; LIANG Jia; ZHENG Cai-Xing.A Simulation Study for Effects of Cooling Rate on Evolution of Microstructures during Solidification Process of Liquid Metal Ni[J]. Acta Phys. -Chim. Sin., 2005,21(04): 347-353
91. ZHANG Tao;GU Ting-Kun;QI Yuan-Hua.Evolvement on the Microstructure of Molten Compound AuCu3 in Rapid Cooling[J]. Acta Phys. -Chim. Sin., 2005,21(02): 173-176
92. LIU Ying-Chun;WANG Qi;LÜ Ling-Hong;ZHANG Lian-Zhong.Structural and Diffusion Properties of Water in Hydrophobic Micropores by Molecular Simulation[J]. Acta Phys. -Chim. Sin., 2005,21(01): 63-68
93. Yin Kai-Liang;Xu Duan-Jun;Xia Qing;Ye Ya-Jing;Wu Guo-Ying;Chen Cheng-Lung.Molecular Dynamics Simulation on Solidification Process of n-hexadecane Systems[J]. Acta Phys. -Chim. Sin., 2004,20(03): 302-305
94. Liu Xin;Meng Chang-Gong;Liu Chang-Hou.Melting and Superheating of Ag at High Heating Rate[J]. Acta Phys. -Chim. Sin., 2004,20(03): 280-284
95. Shao Jun;Xu Hua;Lu Wen-Cong;Chen Nian-Yi.Transport Property Anomalies under High Pressure in Molten Na2O-SiO2 Binary System Studied by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2004,20(03): 237-239
96. Qin Xu-Bo;Zhang Yan-Ning;Lu Jian-Lin.The Ability of Glass Formation Dominated by the Mismatch in Atomic Size[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1163-1166
97. Zhang Tao;Zhang Xiao-Ru;Wu Ai-Ling;Guan Li;Xu Chang-Ye.Molecular Dynamics Simulations of the Heating and Melting Processes of Metal Cu[J]. Acta Phys. -Chim. Sin., 2003,19(08): 709-713
98. Liu Xin;Meng Chang-Gong;Liu Chang-Hou.Heating Rate Induced Melting and Superheating of Pb[J]. Acta Phys. -Chim. Sin., 2003,19(08): 681-685
99. Zhou Guo-Rong;Wu You-Shi;Zhang Chuan-Jiang;Zhao Fang.Molecular Dynamics Simulations of the Effect of Icosahedral Quasicrystal on the Formation of Amorphous[J]. Acta Phys. -Chim. Sin., 2003,19(01): 13-16
100. Zhang Yan-Ning;Wang Li;Bian Xiu-Fang.Melting of Au Nanoclusters by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2003,19(01): 35-39
101. Wang Li;Yi Su;Bian XiuFang.Atom Clusters in Liquid and Amorphous of Ni3Al Alloy[J]. Acta Phys. -Chim. Sin., 2002,18(04): 297-301
102. Cong Hong-Ri;Bian Xiu-Fang;Li Hui;Wang Li.Mediumrange Order Structure in Liquid Al80Fe20Alloy[J]. Acta Phys. -Chim. Sin., 2002,18(01): 39-44
103. Xu Hua;Shao Jun.Molecular Dynamics Simulation of Fast Li Conduction in Fluoroborate Glasses[J]. Acta Phys. -Chim. Sin., 2002,18(01): 10-13
104. Wang Li, Bian Xiu-Fang, Li Hui.Liquid-Solid Transition and Crystal Growth of Metal Cu by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2000,16(09): 825-829
105. Xu Hua, Shao Jun.Molecular Dynamics Simulation of the Phase Transition of α-berlinite under High Pressure[J]. Acta Phys. -Chim. Sin., 2000,16(06): 512-516
106. Ji Ming-Juan, Ye Xue-Qi, Yang Peng-Cheng.Molecular Dynamics Simulations for Met-enkephalin[J]. Acta Phys. -Chim. Sin., 1999,15(11): 1011-1016
107. Li Hui, Bian Xiu-Fang, Li Yu-Chen, Liu Hong-Bo, Chen Kui-Ying.The Molecular Dynamics Simulation of Liquid Noble Metal Au[J]. Acta Phys. -Chim. Sin., 1998,14(07): 630-634
108. Zhu Xiao-Lei,Zhou Zhi-Hua,Lu Wen-Qing,Huang Jin-Fan,Peng Pan-Ying.A Possible New Solid Phase Observed from Molecular Dynamics Study of CBr4[J]. Acta Phys. -Chim. Sin., 1997,13(09): 815-821
109. Lei Yu,Cheng Zhao-Nian,Tang Ding-Yuan.A Study of Structure in β-BAB2O4 Melt by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 1996,12(06): 481-484
110. Cheng Zhao-Nian,Ding Hong,Lei Yu,Xu Li.A Study of Molecular Dynamics Simulation for Rubidium Chloride Melting[J]. Acta Phys. -Chim. Sin., 1995,11(10): 890-895
111. Liu Rang-Su,Zhou Qun-Yi,Li Ji-Yong.A Molecular Dynamics Simulartion Study on the Structural Transitions in Liquid Metals[J]. Acta Phys. -Chim. Sin., 1995,11(08): 755-757
112. Gu Jian-De,Tian An-Min,Yan Guo-Sen.Molecular Dynamics Simulations for the Spectra of N2 and O2 Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 1995,11(08): 719-723
113. Li Yong,Zheng Yan-Zhao,Guo Jin-Liang,Song Xin-Qi.CNDO/2 Studies on the Mechanism of Conformational Interconversion of Calix[4]arene[J]. Acta Phys. -Chim. Sin., 1995,11(07): 627-631
114. Huang Shi-Ping, Liu Hong-Lin, Ma Yan-Hui, Tang Bo, Chen Nian-Yi.Molecular Dynamics Simulation of ZnCl2 Melts[J]. Acta Phys. -Chim. Sin., 1995,11(01): 71-73
115. Huang Shi-Ping, Ma Yan-Hui, Tang Bo, Xu Hua, Chen Nian-Yi.Molecular Dynamics Study of NaCl-NaBr Melt[J]. Acta Phys. -Chim. Sin., 1994,10(11): 1045-1048
116. Cheng Zhao-Nian, Jia Zheng-Ming, Xu Li, Chen Nian-Yi.Molecular Dynamics Simulations of Molten Salt Solutions NaCaF3, Na2CaF4 and Na3CaF5[J]. Acta Phys. -Chim. Sin., 1994,10(08): 676-679
117. Cheng Zhao-Nian; Jia Zheng-Ming; Zhang Jing; Chen Nian-Yi.Radial Distribution Functions of Molten CaF2[J]. Acta Phys. -Chim. Sin., 1993,9(04): 438-441
118. Shao Jun; Tang Zheng-Quan.A Computer Simulation on Local Structure in LiCl Quenching Process——The Computation of the Voronoi Polyhedron for the Simuiation Unit Cell Extended with Periodic Boundary Condition[J]. Acta Phys. -Chim. Sin., 1991,7(05): 571-576
119. Cheng Zhao-Nian; Zhang Jing; Jia Zheng-Ming; Chen Nian-Yi.Ca2+ Sublattice and F- Sublattice in Superionic Conductor CaF2[J]. Acta Phys. -Chim. Sin., 1991,7(04): 390-393
120. HE Lan-Lan, GUO Yu, ZHAO Jian, JIANG Xin-Rui, YANG Zhong-Zhi, ZHAO Dong-Xia.Study on Coordination Microstructure and Water Exchange Reaction of Zn2+ Aqueous Solution through Molecular Dynamic Simulation using ABEEMσπ Polarizable Force Field[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
Copyright © 2006-2016 Editorial office of Acta Physico-Chimica Sinica
Address: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R.China
Service Tel: +8610-62751724 Fax: +8610-62756388 Email:whxb@pku.edu.cn
^ Top