Publications:

    2010

    1. Li, Y.; Liu, Z.; Wang, R.* "Test MM-PB/SA on True Conformational Ensembles of Protein-Ligand Complexes", J. Chem. Inf. Model. 2010, in press.
    2. Lin, F.; Wang, R.* "Systematic Derivation of AMBER Force Field Parameters Applicable to Zinc", J. Chem. Theory Comput.. 2010, 6, 1852-1870.
    3. Cheng, T.; Liu, Z.; Wang, R.* "A Knowledge-Based Strategy for Improving the Accuracy of Scoring Functions in Binding Affinity Prediction", BMC Bioinformatics. 2010, in press (DOI:10.1186/1471-2105-11-193).
    4. 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, in press (DOI: 10.1002/jcc.21498).
    5. 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.
    6. 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.
    7. Lin, F.; Wang, R. X.* "Hemolytic Mechanism of Dioscin Proposed by Molecular Dynamics Simulations", J. Mol. Model. 2010, 16, 107-118.
    8. Zheng, F.; Lin, F.; Wang, R. X.;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.

     

    2009

    1. Cheng, T.; Li, X.; Li, Y.; Liu, Z.; Wang, R. X.* "Comparative Assessment of Scoring Functions on a Diverse Test Set", J. Chem. Inf. Model. 2009, 49, 1079-1093.
    2. Zhang, X.; Li, X.; Wang, R. X.* "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)
    3. Li, Y.; Zhou, B.; Wang, R. X.* "Rational Design of Tamiflu Derivatives Targeting at the Open Conformation of Neuraminidase Subtype 1", J. Mol. Graph. Model. 2009, 28, 203-219.
    4. Li, X.; Wang, R. X.* "Automatic Identification of Antibodies in the Protein Data Bank", Chinese Journal of Chemistry. 2009, 27, 23-28.
    5. Li, Y.; Wang, R. X.* "Theoretical approaches to the prediction of the biological targets of small-molecular compounds based on chemogenomic information", Chinese Bulletin of Life Sciences. 2009, 21, 400-407.
    6. 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¨Cacceptor interacion", Tetrahedron. 2009, 65, 7718-7729.
    7. 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", Tetrahedron. 2009, 9, 4778-4783.

     

    2008

    1. Liu, Z. G.; Wang, G. T.; Li, Z. T.; Wang, R. X.* "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.
    2. Lin, F.; Wang, R. X.* "Molecular modeling of the three-dimensional structure of GLP-1R and its interactions with several agonists", J. Mol. Model. 2008, 15, 53-65.
    3. 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.
    4. Yeang, C.; Varshney, S.; Wang, R. X.; 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.

     

    2007

    1. 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.
    2. Zhao, Y.; Cheng, T.; Wang, R.* "Automatic Perception of Organic Molecules Based on Essential Structural Information", J. Chem. Inf. Model. 2007, 47, 1379-1385.
    3. 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.
    4. 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.
    5. Li, C.; Wang, G.; Yi, H.; Jiang, X.; Li, Z.*; Wang, R. X.* "Diastereomeric Recognition of Chiral Foldamer Receptors for Chiral Glucoses", Org. Lett. 2007, 9, 1797-1800.
    6. 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.

     

    2006

    1. 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.
    2. 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.
    3. 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.

     


  
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