王任小，男，1972年04月生，1994年09月師從北京大學唐有祺教授，於1999年07月獲得博士學位。“百人計畫”研究員，課題組長。2001年9月至2005年7月：美國密西根大學（University of Michigan）醫學院，research investigator 2000年9月至2001年8月：美國喬治敦大學（Georgetown University）癌症中心，postdoctoral fellow 1999年9月至2000年8月：美國加州大學洛杉磯分校(University of California Los Angeles)化學系， postdoctoral fellow
基本介紹
- 中文名：王任小
- 出生日期：1972年04月
- 畢業院校：北京大學
- 性別：男
人物簡介,教育背景,工作經歷,研究方向,獲獎情況,主要論文,
人物簡介
王任小，1994年09月師從北京大學唐有祺教授，於1999年07月獲得博士學位。“百人計畫”研究員，課題組長。
教育背景
1994年9月至1999年7月：北京大學物理化學研究所，理學博士， 導師：唐有祺院士
1989年9月至1994年7月：北京大學化學系，理學學士，導師：來魯華教授
工作經歷
2005年8月至今：中國科學院上海有機化學研究所，“百人計畫”研究員
2001年9月至2005年7月：美國密西根大學（University of Michigan）醫學院，research investigator
2000年9月至2001年8月：美國喬治敦大學（Georgetown University）癌症中心，postdoctoral fellow
1999年9月至2000年8月：美國加州大學洛杉磯分校(University of California Los Angeles)化學系， postdoctoral fellow
研究方向
計算化學生物學
以分子模擬、生物信息學和化學信息學為手段，研究重要生物大分子的功能和機制，研究有機小分子和生物大分子相互作用的基本理論，發展和完善計算機輔助藥物設計方法。
以與重大疾病過程相關的生物大分子作為靶標，運用計算機輔助藥物設計方法並結合必要的化學和生物實驗手段，尋找和設計可以有效調節這些靶標分子功能的有機小分子化合物。
承擔的主要科研項目
正在承擔或參與國家自然科學基金委、科技部、中國科學院以及上海市科委在研項目多項。
獲獎情況
2001年，美國Cap CURE癌症基金會Young Investigator Award
2001年，中國教育部“全國優秀博士學位論文”
2012年度國際化學信息學及定量構效關係學會“Corwin Hansch獎”
主要論文
2000年以來發表的論文清單
1. Zhou, B.; Li, X.; Li, Y.; Xu, Y.; Zhang, Z.; Zhou, M; Zhang, X.; Liu, Z.; Zhou, J.; Cao, C.; Yu, B.;* Wang, R.,*"Discovery and Development of 2H-thiazolo[3,2-a]pyrimidine Derivatives as General Inhibitors of Bcl-2 Family Proteins",ChemMedChem, 2011, 6, 904–921.
2. Li, Y.; Zhao, Y.; Wang, R.* "Automatic Tailoring and Transplanting: A Practical Method that Makes Virtual Screening More Useful", J. Chem. Inf. Model., 2011, 51, 1474–1491.
3. Zhang, Y.; Lin, F.; Deng, X.-D., Wang, R.-X.*, Ye, D.-Y.*, Molecular Modeling of the Three-Dimensional Structure of Human Sphingomyelin Synthase, Chinese J. Chem. 2011, in press.
4. Li, Y.; Liu, Z.; Wang, R.*, “Test MM-PB/SA on True Conformational Ensembles of Protein-Ligand Complexes”, J. Chem. Inf. Model.2010, 50, 1682-1692.
5. Lin, F.; Wang, R.*, “Systematic Derivation of AMBER Force Field Parameters Applicable to Zinc”, J. Chem. Theory Comput. 2010, 6, 1852-1870.
6. Cheng, T.; Liu, Z.; Wang, R.*, “A Knowledge-Based Strategy for Improving the Accuracy of Scoring Functions in Binding Affinity Prediction”, BMC Bioinformatics, 2010, 11, 193-208.
7. Li, X.; Li, Y.; Cheng, T.; Liu, Z.; Wang, R.*, “Evaluation of the Performance of Four Molecular Docking Programs on a Diverse Set of Protein-Ligand Complexes”, J. Comp. Chem. 2010, 31, 2109-2125.
8. Shi, H.; Zhou, B.; Li, W.; Shi, Z.; Yu, B.*; Wang, R.*, "Synthesis and Anti-tumor Activities of Methyl 2-O-Aryl-6-O-Aryl'-D-Glucopyranosides", Bioorg. Med. Chem. Lett., 2010, 20, 2855-2858.
9. Li, X.; Liu, Z.; Li, Y.; Li, J.; Li, J.; Wang, R.*, “A Statistical Survey on the Binding Constants of Covalently Bound Protein-Ligand Complexes”, Mol. Informatics, 2010, 29,87-96.
10. Zheng, F.; Lin, F.; Wang, R.; Qing, F.-L. “Synthesis and conformational analysis of D-2-deoxy-2,2-difluoro-4-dihydro-4-thionucleosides”, Org. Biomol. Chem., 2010, 8, 163-170.
11. Lin, F.; Wang, R.* “Hemolytic Mechanism of Dioscin Proposed by Molecular Dynamics Simulations”, J. Mol. Model.2010, 16, 107-118.
12. Cheng, T.; Li, X.; Li, Y.; Liu, Z.; Wang, R.* “Comparative Assessment of Scoring Functions on a Diverse Test Set”, J. Chem. Inf. Model. 2009, 49, 1079-1093.
13. Zhang, X.; Li, X.; Wang, R.* “Interpretation of the Binding Affinities of PTP1B Inhibitors with the MM-GB/SA method and the X-Score Scoring Function”, J. Chem. Inf. Model. 2009, 49, 1033-1048. (cover story)
14. Li, Y.; Zhou, B.; Wang, R.* “Rational Design of Tamiflu Derivatives Targeting at the Open Conformation of Neuraminidase Subtype 1”, J. Mol. Graph. Model. 2009, 28, 203-219.
15. Li, X.; Wang, R.* “Automatic Identification of Antibodies in the Protein Data Bank”, Chinese Journal of Chemistry, 2009, 27, 23-28.
16. Wang, K.; Wu, Y.-S.; Wang, G.-T.; Wang, R.-X.; Jiang, X.-K.; Fu, H.-B.; Li, Z.-T., "Hydrogen bonding-mediated foldamer-bridged zinc porphyrin-C60 dyads: ideal face-to-face orientation and tunable donor–acceptor interaction",Tetrahedron, 2009, 65, 7718–7729.
17. Zhu, Y.-Y.; Wang, G.-T.; Wang, R.-X.; Li, Z.-T. "Intramolecular Six-Membered and Three-Center C-H-O Hydrogen Bonding in 1,4-Diphenyl-1,2,3-Triazoles", Cryst. Growth Des., 2009, 9, 4778–4783.
18. Liu, Z. G.; Wang, G. T.; Li, Z. T.; Wang, R.* “Geometrical Preferences of the Hydrogen Bonds on Protein-Ligand Binding Interface Derived from Statistical Surveys and Quantum Mechanics Calculations”, J. Chem. Theory Comput. 2008, 4,1959–1973.
19. Lin, F.; Wang, R.* “Molecular modeling of the three-dimensional structure of GLP-1R and its interactions with several agonists”, J. Mol. Model. 2008, 15, 53-65.
20. Cai, W.; Wang, G. T.; Du, P.; Wang, R. X.; Jiang, X. K.; Li, Z.T.* “Foldamer Organogels: A Circular Dichroism Study of Glucose-Mediated Dynamic Helicity Induction and Amplification”, J. Am. Chem. Soc. 2008, 130, 13450–13459.
21. Yeang, C.; Varshney, S.; Wang, R.; Zhang Y.; Ye D.Y.; Jiang, X. C.* “The domain responsible for sphingomyelin synthase (SMS) activity”, Biochimica et Biophysica Acta-Molecular and Cell Biology of Lipids, 2008, 1781, 610-617.
22. Cheng, T.; Zhao, Y.; Li, X.; Lin, F.; Xu, Y.; Zhang, X.; Li, Y.; Wang, R.*; Lai, L. “Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge”, J. Chem. Inf. Model. 2007, 47, 2140-2148.
23. Zhao, Y.; Cheng, T.; Wang, R.* “Automatic Perception of Organic Molecules Based on Essential Structural Information”, J. Chem. Inf. Model. 2007, 47, 1379-1385.
24. Wang, R.*; Lin, F.; Xu, Y.; Cheng, T. “I-SOLV: A new surface-based empirical model for computing solvation free energies”, J. Mol. Graph. Model. 2007, 26, 368-377.
25. Feng, D.-J.; Wang, G..-T.; Wu, J.; Wang, R.-X.; Li, Z.-T.* “Hydrogen bonding-driven elastic bis(zinc)porphyrin receptors for neutral and cationic electron-deficient guests with a sandwich-styled complexing pattern”, Tetrahedron Lett.2007, 48, 6181-6185.
26. Li, C.; Wang, G.; Yi, H.; Jiang, X.; Li, Z.*;Wang, R.* “Diastereomeric Recognition of Chiral Foldamer Receptors for Chiral Glucoses”, Org. Lett. 2007, 9, 1797-1800.
27. Ma, D.*; Yu, S.; Li, B.; Chen, L.; Chen, R.; Yu, K.; Zhang, L.; Chen, Z.; Zhong, D.; Gong, Z.; Wang, R.; Jiang, H.; Pei, G. “Synthesis and Biological Evaluation of 1,3,3,4-Tetrasubstituted Pyrrolidine CCR5 Receptor Antagonists. Discovery of a Potent and Orally Bioavailable Anti-HIV Agent”, ChemMedChem, 2007, 2, 187-193.
28. Tang, G.; Ding, K.; Nikolovska-Coleska, Z.; Yang, C.-Y.; Qiu, S.; Shangary, S.; Wang, R.; Guo, J.; Gao, W.; Meagher, J.; Stuckey, J.; Krajewski, K.; Jiang, S.; Roller, P. P.; Wang, S.* “Structure-Based Design of Flavonoid Compounds As a New Class of Small-Molecule Inhibitors of the Anti-apoptotic Bcl-2 Proteins”, J. Med. Chem. 2007, 50, 3163-3166.
29. Tang, G.-Z.; Yang, C.-Y.; Nikolovska-Coleska, Z.; Guo, J.; Qiu, S.; Wang, R. X.; Gao, W.; Wang, G.-P.; Stuckey, J.; Krajewski, K.; Jiang, S.; Roller, P. P.; Wang, S. M.* “Pyrogallol-based molecules as potent inhibitors of the antiapoptotic Bcl-2 proteins”, J. Med. Chem. 2007, 50, 1723-1726.
30. Lu, Y.; Wang, R.; Yang, C.-Y.; Wang, S.* “Analysis of ligand-bound water molecules in high-resolution crystal structures of protein-ligand complexes”. J. Chem. Inf. Model. 2007, 47, 668-675.
31. Zhang M.C.; Ling, Y.; Yang, C.-Y.; Liu, H. P.; Wang, R. X.; Wu, X. H.; Ding, K.; Zhu, F.; Griffith, B. N.; Mohammad, R. M.; Wang, S. M.*; Yang, D. J. “A novel Bcl-2 small molecule inhibitor 4-(3-methoxy-phenylsulfannyl)-7-nitro-benzofurazan-3-oxide (MNB)-induced apoptosis in leukemia cells”. Annals. Hematology, 2007, 86, 471-481.
32. Xu, Y.; Wang, R.* “A Computational Analysis of the Binding Affinities of FKBP12 Inhibitors Using the MM-PB/SA Method”, Proteins, 2006, 64, 1058-1068.
33. Yu, S.; Pu, X.; Cheng, T.; Wang, R.; Ma, D.* “Total Synthesis of Clavepictines A and B and Pictamine”,Org. Lett.2006, 8, 3179-3182.
34. Ma, D.*; Jiang, Y.; Chen, F.; Gong, L.-k.; Ding, K.; Xu, Y.; Wang, R.; Ge, A.; Ren, J.; Li, J.; Li, J.; Ye, Q. “Selective Inhibition of Matrix Metalloproteinase Isozymes and in Vivo Protection against Emphysema by Substituted -Keto Carboxylic Acids”, J. Med. Chem. 2006, 49, 456-458.
35. Wang, G.; Nikolovska-Coleska, Z.; Yang, C.-Y.; Wang, R.; Tang, G.; Guo, J.; Shangary, S.; Qiu, S.; Gao, W.; Yang, D.; Meagher, J.; Stuckey, J.; Krajewski, K.; Jiang, S.; Roller, P. P.; Abaan, H. O.; Tomita, Y.; Wang, S.* “Structure-Based Design of Potent Small-Molecule Inhibitors of Anti-Apoptotic Bcl-2 Proteins”, J. Med. Chem., 2006, 49, 6139-6142.
36. Yang, C.-Y.; Wang, R.; Wang, S.* “M-Score: A Knowledge-Based Potential Scoring Function Accounting for Protein Atom Mobility”, J. Med. Chem. 2006, 49, 5903-5911.
37. Wang, R.; Fang, X.; Lu, Y.; Yang, C.-Y.; Wang, S.* “The PDBbind Database: Methodologies and Updates”, J. Med. Chem. 2005, 48, 4111-4119.
38. Yang, C.-Y.; Wang, R.; Wang, S.* “A Systematic Analysis of the Effect of Small-Molecule Binding on Protein Flexibility of the Ligand-Binding Sites”, J. Med. Chem.2005, 48, 5648-5650.
39. Song, H.; Wang, R.; Wang, S; Lin, J.* “A low-molecular-weight compound discovered through virtual database screening inhibits Stat3 function in breast cancer cells”, Proc. Natl. Acad. Sci. 2005, 102, 4700-4705.
40. Wang R.; Lu Y.; Fang X.; Wang S.* “An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein-Ligand Complexes”, J. Chem. Inf. Comput. Sci. 2004, 44, 2114-2125.
41. Real P. J.; Cao, Y.; Wang R.; Nikolovska-Coleska Z.; Sanz-Ortiz J.; Wang S.; Fernandez-Luna J. L.* “Breast cancer cells can evade apoptosis-mediated selective killing by a novel small molecule inhibitor of Bcl-2”, Cancer Research, 2004,64, 7947-7953.
42. Wang, R.; Fang, X.; Lu, Y.; Wang, S.* “The PDBbind Database: Collection of Binding Affinities for Protein-Ligand Complexes with Known Three-Dimensional Structures”, J. Med. Chem. 2004, 47, 2977-2980.
43. Nikolovska-Coleska, Z.; Wang, R.; Fang X, Wang, S.* “Development and optimization of a binding assay for the XIAP BIR3 domain using fluorescence polarization”, Analytical Biochemistry 2004, 332, 261-273.
44. Nikolovska-Coleska, Z.; Xu, L.; Hu, Z.; Tomita, Y.; Li, P.; Roller, P. P.; Wang, R.; Fang, X.; Guo, R.; Zhang, M.; Lippman, M. E.; Yang, D.; Wang, S.* “Discovery of Embelin as a Cell-Permeable, Small-Molecular Weight Inhibitor of XIAP through Structure-Based Computational Screening of a Traditional Herbal Medicine Three-Dimensional Structure Database”, J. Med. Chem.2004,47,2430-2440.
45. Gao, Y.; Wang, R.; Lai, L.* “Structure-based method for analyzing protein-protein interfaces”, J. Mol. Model.2004, 10, 44-54.
46. Wang, R.; Lu, Y.; Wang, S.* “Comparative Evaluation of Eleven Scoring Functions for Molecular Docking”, J. Med. Chem. 2003, 46, 2287-2303.
47. Leach, A. G.; Wang, R.; Wohlhieter, G. E.; Khan, S. I.; Jung, M. E.; Houk, K. N.* “Theoretical Elucidation of Kinetic and Thermodynamic Control of Radical Addition Regioselectivity”, J. Am. Chem. Soc. 2003, 125, 4271-4278.
48. Wang, R.; Lai, L.; Wang, S.* “Further development and validation of empirical scoring functions for structure-based binding affinity prediction”, J. Comput.-Aided Mol. Des. 2002, 16, 11-26.
49. Gao, Y.; Wang, R.; Lai, L.* “New method to analyze protein-protein interaction interface”, Acta Phys.-Chim. Sinica 2002, 18, 676-679.
50. Wang, R.; Wang, S.* “How does consensus scoring work for virtual library screening? An idealized experiment”, J. Chem. Inf. Comput. Sci. 2001, 41, 1422-1426.
51. Rong, S.; Hu, Y.; Enyedy, I.; Powis, G.; Meuillet, E. J.; Wu, X.; Wang, R.; Wang, S.*; Kozikowski, A. P. “Molecular Modeling Studies of the Akt PH Domain and Its Interaction with Phosphoinositides”, J. Med. Chem. 2001, 44, 898-908.
52. Chen, J.; Wang, R.; Taussig, M.; Houk, K. N.* “Quantitative Calculation of Antibody-Antigen Binding: Steroid-DB3 Binding Energies by the Linear Interaction Energy Method”, J. Org. Chem. 2001, 66, 3021-3026.
53. Liu, Y.; Feng, Y.; Wang, R.; Gao, Y.; Lai, L.* “Quinoline-4-acetamides as sPLAB2B Inhibitors”, Bioorgan. & Med. Chem. Lett. 2001, 11, 1639-1641.
54. Liu, Y.; Feng, Y.; Gao, Y.; Wang, R.; Lai, L.* “Structure-based design and synthesis of novel type quinoline as secretory PLA(2) inhibitors”, Acta Phys.-Chim. Sinica 2001, 59, 1751-1755.
55. Chen, J.; Deng, Q.; Wang, R.; Houk, K. N.*; Hilvert, D.* "Shape Complementarity, Binding Site Dynamics, and Transition State Stabilization: A Theoretical Study of Diels-Alder Catalysis by Antibody 1E9", ChemBioChem 2000, 1, 255-261.
56. Wang, R.; Gao, Y.; Lai, L.* "LigBuilder: A Multiple-Purposed Program for Structure-Based Drug Design", J. Mol. Model. 2000, 6, 498-516.
57. Wang, R.; Gao, Y.; Lai, L.* "Calculating Partition Coefficients by Atom-Additive Method", Perspective in Drug Discovery & Design. 2000, 19, 47-66.
