Weitao Yang

Weitao Yang

Philip Handler Professor of Chemistry in Trinity College of Arts and Sciences

Office Location: 
5310 French Family Science Center, Durham, NC 27708
Front Office Address: 
Box 90346, Durham, NC 27708-0346
Phone: 
(919) 660-1562

Overview

Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical
reactions in enzymes.

Education & Training

  • Ph.D., University of North Carolina at Chapel Hill 1986

  • B.S., Peking University (China) 1982

Selected Grants

Molecular Mechanisms of Spontaneous and Hsp70-assisted Renaturation of Misfolded Proteins awarded by National Science Foundation (Co-Principal Investigator). 2018 to 2021

Bioinformatics and Computational Biology Training Program awarded by National Institutes of Health (Mentor). 2005 to 2021

Localized Orbital Scaling Correction for Periodic Systems awarded by Molecular Sciences Software Institute (Principal Investigator). 2018 to 2019

Vectorial Folding of Large, Multidomain Proteins awarded by National Science Foundation (Co-Principal Investigator). 2015 to 2018

Computer Simulations of Enzymes awarded by National Institutes of Health (Principal Investigator). 2000 to 2018

Center for the Computational Design of Functional Layered Materials awarded by Temple University (Principal Investigator). 2014 to 2018

Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation (Principal Investigator). 2006 to 2018

Theory Assisted Library and Inverse Design for Materials Optimization awarded by Samsung Electronics Co., Ltd. (Co Investigator). 2013 to 2016

Structural Biology and Biophysics Training Program awarded by National Institutes of Health (Mentor). 1994 to 2015

Vectorial Folding of Protiens and Nascent Polypeptide Chains by AFM and Computer Simulations awarded by National Science Foundation (Co Investigator). 2011 to 2014

Pages

Li, G, Zhang, D, Yu, Y, Huang, S, Yang, W, and Cao, L. "Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis." Journal of the American Chemical Society 139.45 (November 2017): 16194-16200. Full Text

Jin, Y, Zhang, D, Chen, Z, Su, NQ, and Yang, W. "Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations." The journal of physical chemistry letters 8.19 (October 2017): 4746-4751. Full Text

Jin, Y, Yang, Y, Zhang, D, Peng, D, and Yang, W. "Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials." The Journal of chemical physics 147.13 (October 2017): 134105-. Full Text

Wu, J, Shen, L, and Yang, W. "Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations." The Journal of chemical physics 147.16 (October 2017): 161732-. Full Text

Chen, Z, Zhang, D, Jin, Y, Yang, Y, Su, NQ, and Yang, W. "Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States." The journal of physical chemistry letters 8.18 (September 2017): 4479-4485. Full Text

Zhang, D, Su, NQ, and Yang, W. "Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation." The journal of physical chemistry letters 8.14 (July 2017): 3223-3227. Full Text

Li, C, Lu, J, and Yang, W. "On extending Kohn-Sham density functionals to systems with fractional number of electrons." The Journal of Chemical Physics 146.21 (June 2017): 214109-. Full Text

Scholl, ZN, Yang, W, and Marszalek, PE. "Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase." Biophysical journal 112.9 (May 2017): 1829-1840. Full Text

Pages

Scholl, ZN, Yang, W, and Marszalek, P. "N-terminal Domain Of Luciferase Controls Misfolding Avoidance." July 2014.

Rinderspacher, BC, Beratan, DN, and Yang, W. "CINF 71-Inverse design of host-guest complexes in competitive binding problems." August 17, 2008.

Cohen, AJ, Mori-Sanchez, P, Heaton-Burgess, T, Bulat, FA, and Yang, W. "COMP 436-Accurate density functionals addressing the self-interaction error and potential functional formalism." August 19, 2007.