Weitao Yang

Weitao Yang

Philip Handler Distinguished Professor of Chemistry

Professor of Chemistry

Professor in the Department of Physics (Secondary)

Faculty Network Member of The Energy Initiative

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 - Chapel Hill 1986

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

Selected Grants

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

Theory and Design of Molecular Electronics for Sensor Applications awarded by Office of Naval Research (Principal Investigator). 2009 to 2014

Conformations of Polysaccharides and Nucleic Acids by Single Molecule Force Spectroscopy awarded by National Science Foundation (Co-Principal Investigator). 2007 to 2011

Coherence and Correlations in Electronic Nanostructures awarded by National Science Foundation (Co-Principal Investigator). 2005 to 2009

Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation (Principal Investigator). 2003 to 2007

Coherence and Correlation in Electronic Nanostructures awarded by National Science Foundation (Co-Principal Investigator). 2001 to 2006

Individual National Research Service Award (Postdoctoral Fellowship) awarded by National Institutes of Health (Principal Investigator). 2001 to 2002

Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation (Principal Investigator). 1998 to 2002

Symposium on Density Functional Theory and Applications awarded by National Science Foundation (Principal Investigator). 1997 to 1998

Pages

Wang, Hao, and Weitao Yang. “Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network.Journal of Chemical Theory and Computation, vol. 15, no. 2, Feb. 2019, pp. 1409–17. Epmc, doi:10.1021/acs.jctc.8b00895. Full Text

Zhang, Pan, et al. “Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.The Journal of Physical Chemistry. B, vol. 123, no. 4, Jan. 2019, pp. 901–08. Epmc, doi:10.1021/acs.jpcb.8b11905. Full Text

Mei, Yuncai, et al. “Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations.The Journal of Physical Chemistry. A, vol. 123, no. 3, Jan. 2019, pp. 666–73. Epmc, doi:10.1021/acs.jpca.8b10380. Full Text

Mondal, Manas, et al. “Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase.Journal of Chemical Theory and Computation, vol. 14, no. 12, Dec. 2018, pp. 6679–89. Epmc, doi:10.1021/acs.jctc.8b00732. Full Text

Pinter, B., et al. “Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation.” European Physical Journal B, vol. 91, no. 11, Nov. 2018. Scopus, doi:10.1140/epjb/e2018-90169-6. Full Text

Su, Neil Qiang, et al. “Describing strong correlation with fractional-spin correction in density functional theory.Proceedings of the National Academy of Sciences of the United States of America, vol. 115, no. 39, Sept. 2018, pp. 9678–83. Epmc, doi:10.1073/pnas.1807095115. Full Text

Shen, Lin, et al. “Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.Journal of Chemical Theory and Computation, vol. 14, no. 9, Sept. 2018, pp. 4948–57. Epmc, doi:10.1021/acs.jctc.8b00403. Full Text

Sutton, Christopher, et al. “Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems.The Journal of Physical Chemistry Letters, vol. 9, no. 14, July 2018, pp. 4029–36. Epmc, doi:10.1021/acs.jpclett.8b01366. Full Text

Wang, Hao, and Weitao Yang. “Force Field for Water Based on Neural Network.The Journal of Physical Chemistry Letters, vol. 9, no. 12, June 2018, pp. 3232–40. Epmc, doi:10.1021/acs.jpclett.8b01131. Full Text

Al-Saadon, Rachael, et al. “Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation.Journal of Chemical Theory and Computation, vol. 14, no. 6, June 2018, pp. 3196–204. Epmc, doi:10.1021/acs.jctc.8b00153. Full Text

Pages

Pages