Prof. Yiqin Gao of College of Chemistry and Molecular Engineering agrees to join BIOPIC as an adjunct professor and carry out collaborations with BIOPIC groups.

 

 

Gao received his B.S. in Chemistry from Sichuan University in 1993 and M.S. in Chemistry from Institute of Chemistry, Chinese Academy of Sciences (CAS) in 1996. After that he went to California Institute of Technology (Caltech), USA to continue his studies and was awarded Ph.D in Chemistry in June 2001. He did his postdoctoral researches at Caltech and Harvard University between 2001 and 2004. In 2005-2010 Gao became an assistant professor at Department of Chemistry of Texas A&M University. In 2010, Gao returned China and took position as Changjiang Professor at College of Chemistry and Molecular Engineering of Peking University.

 

Gao lab is doing research in the fields of theoretical/computational chemistry and biophysical chemistry. They are developing efficient computational methods and statistical mechanics tools to study the conformations of biological molecules in aqueous solutions, mechanisms of enzymatic reactions, and the solvation effects in chemical reactions. Progress has been made in various aspects of chemical rate theories and computational methods. Through theoretical studies, they successfully explained the unconventional isotopic effects in ozone formation, built a self-consistent structure-based model for both ATP hydrolysis and synthesis by F1Fo-ATPase, developed a highly efficient sampling method in both configuration and reactive trajectory spaces, and used these simulations to make predictions on the folding mechanisms of a variety of proteins and polypeptides including their co-solvent effects. Making use of molecular dynamics simulations and statistical mechanics models, they provided a simple theoretical model to explain the effects of inorganic salts and small organic molecules on protein structures and various water properties.

 

Many of these predictions have been verified by experimental studies of different research groups. Their current research efforts include further development of sampling methods in QM/MM calculations with the focus on applications to enzymatic reactions, protein/ligand binding, solvation effects in solution and interfacial chemical reactions. They are also developing enhanced sampling method in ab initio and path integral molecular dynamics. The lab is working on the simulation/theoretical studies of the following systems: (1) solvation effects in DNA and protein structure formation in aqueous solutions (2) chaperon/membrane protein interactions (3) allosteric effects in DNA and proteins, sequence and chemical modification effects (4) dynamics and spectra calculations for aqueous solutions (5) theory of self-assembly; structure and formation pathways of molecular clusters.