Xiaoqin Zou, PhD
Assistant Professor, Department of Physics and Department of BiochemistryOffice Location: 222D Dalton Cardiovascular Research Center
Office Phone: 573-882-6045
zoux@missouri.edu
Research Interests
Research Description
The molecular interactions that drive ligand-protein binding are a key to quantitatively understanding the basis of molecular recognition and to designing therapeutic interventions through rational drug design. Drug molecules usually act by binding to specific target proteins. Drug candidates that have high binding affinities can be identified by their geometric and chemical complementarity to the target in a process analogous to solving a "jigsaw puzzle, " if the target structure is known. An energy model that can give rapid and accurate evaluation of the molecular interaction strength is thus essential for selecting plausible candidate compounds from a chemical database consisting of hundreds of thousands of molecules. Zou is developing novel and efficient algorithms to calculate binding free energies for ligand-receptor complexes. The derived energy models will be applied to protein-substrate interactions, protein-protein interactions, and structure-based drug design. Zou is also developing new docking algorithms to account for protein flexibility. Methods used in the laboratory include computer modeling, simulation and graphics display. A second line of research in the laboratory is quantitative studies on structure-function relationship of membrane proteins. Structures of membrane proteins will be predicted using homology modeling and structure alignment techniques. Structural information often suggests mechanisms of protein function, which will be experimentally tested in collaboration with other Dalton investigators.
Professional Background
- Obtained BS in physics, Wuhan University, China.
- Obtained PhD in physics and biophysics, University of California-San Diego.
Selected Publications
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Sheng-You Huang, and Xiaoqin. An iterative knowledge-based scoring function for protein-protein recognition. Proteins: Structure, Function and Bioinformatics, 72, 557-579, 2008.
- Sheng-You Huang, and Xiaoqin Zou. Ensemble docking of multiple protein structures: Considering protein structure variations in molecular docking. Proteins: Structure, Function and Bioinformatics, 66, 399-421, 2007.
- Sheng-You Huang, and Xiaoqin Zou. Efficient molecular docking of NMR structures: Application to HIV-1 protease. Protein Science, 16, 43-51, 2007.
- Sheng-You Huang, and Xiaoqin Zou. An iterative knowledge-based scoring function to predict protein-ligand interactions: I. Derivation of the interaction potentials. Journal of Computational Chemistry, 27, 1866-75, 2006.
- Sheng-You Huang, and Xiaoqin Zou. An iterative knowledge-based scoring function to predict protein-ligand interactions: II. Validation of the scoring function. Journal of Computational Chemistry 27, 1876-82, 2006.
- Hao-Yang Liu, and Xiaoqin Zou. Electrostatics of ligand binding: Parametrization of the generalized Born model and comparison with Poisson-Boltzmann approaches. Journal of Physical Chemistry B, 110, 9304-13, 2006.
- Zhou, Xiaohui Wang, Min Li, Yoshiro Sohma, Xiaoqin Zou, and Tzyh-Chang Hwang. High affinity ATP/ADP analogs as new tools to study CFTR gating. Journal of Physiology 569, 447-57, 2005.
- Hao-Yang Liu, Irwin D. Kuntz, and Xiaoqin Zou. Pairwised GB/SA scoring function for structure-based drug design. Journal of Physical Chemistry B 108, 5453-62, 2004.
- Xiaoqin Zou, Yaxiong Sun, and Irwin D. Kuntz. Inclusion of solvation in ligand binding free energy calculations using generalized-Born model. Journal of American Chemical Society 121: 8033-43, 1999.