Weitao Yang

Weitao Yang

Philip Handler Professor of Chemistry

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

Computer Simulations of Enzymes awarded by National Institutes of Health (Principal Investigator). 2000 to 2023

Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation (Principal Investigator). 2019 to 2022

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

Center for Complex Materials from First Principles (CCM) awarded by Temple University (Principal Investigator). 2018 to 2020

Bioinformatics and Computational Biology Training Program awarded by National Institutes of Health (Mentor). 2005 to 2020

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

Computer Simulations of Enzymes awarded by National Institutes of Health (Principal Investigator). 2000 to 2019

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

Pages

Mei, Yuncai, and Weitao Yang. “Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory..” The Journal of Physical Chemistry Letters, vol. 10, no. 10, May 2019, pp. 2538–45. Epmc, doi:10.1021/acs.jpclett.9b00712. Full Text

Yao, Y., et al. “Radical Addition of Thiols to Oxa(aza)bicyclic Alkenes in Water.” Asian Journal of Organic Chemistry, vol. 8, no. 4, Apr. 2019, pp. 506–13. Scopus, doi:10.1002/ajoc.201900033. Full Text

Jin, Ye, and Weitao Yang. “Excitation Energies from the Single-Particle Green's Function with the GW Approximation..” The Journal of Physical Chemistry. A, vol. 123, no. 14, Apr. 2019, pp. 3199–204. Epmc, doi:10.1021/acs.jpca.9b02379. Full Text

Mei, Yuncai, and Weitao Yang. “Charge transfer excitation energies from ground state density functional theory calculations..” The Journal of Chemical Physics, vol. 150, no. 14, Apr. 2019. Epmc, doi:10.1063/1.5087883. Full Text

Jin, Ye, et al. “Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation..” The Journal of Physical Chemistry Letters, vol. 10, no. 3, Feb. 2019, pp. 447–52. Epmc, doi:10.1021/acs.jpclett.8b03337. Full Text

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

Pages

Scholl, Zackary N., et al. “Single-Molecule Force-Spectroscopy Reveals the Calcium Dependency of Folding Intermediates in the Multidomain Protein S.” Biophysical Journal, vol. 110, no. 3, Elsevier BV, 2016, pp. 393a-393a. Crossref, doi:10.1016/j.bpj.2015.11.2122. Full Text

Scholl, Zackary N., et al. “Direct Observation of Multimer Stabilization in the Mechanical Unfolding Pathway of a Protein Undergoing Oligomerization.” Biophysical Journal, vol. 110, no. 3, Elsevier BV, 2016, pp. 392a-393a. Crossref, doi:10.1016/j.bpj.2015.11.2121. Full Text

Wang, W., et al. “Angular momentum dependent field emission energy distribution.” Ivnc 2015  Technical Digest: 28th International Vacuum Nanoelectronics Conference, 2015, pp. 30–31. Scopus, doi:10.1109/IVNC.2015.7225519. Full Text

Scholl, Zackary N., et al. “N-terminal Domain Of Luciferase Controls Misfolding Avoidance.” Protein Science, vol. 23, WILEY-BLACKWELL, 2014, pp. 249–249.

Yang, Weitao. “Mechanism of catalytic reactions and redox processes for solar fuel with multiscale QM/MM simulation.” Abstracts of Papers of the American Chemical Society, vol. 246, AMER CHEMICAL SOC, 2013.

Scholl, Zackary N., et al. “Improving Single Molecule Force Spectroscopy through Automated Real-Time Data Collection and Quantification of Experimental Conditions.” Biophysical Journal, vol. 104, no. 2, Elsevier BV, 2013, pp. 512a-512a. Crossref, doi:10.1016/j.bpj.2012.11.2827. Full Text

Yang, Weitao. “Progress in exchange-correlation energy functionals.” Abstracts of Papers of the American Chemical Society, vol. 242, AMER CHEMICAL SOC, 2011.

Rinderspacher, B. Christopher, et al. “CINF 71-Inverse design of host-guest complexes in competitive binding problems.” Abstracts of Papers of the American Chemical Society, vol. 236, AMER CHEMICAL SOC, 2008.

Cohen, Aron J., et al. “COMP 436-Accurate density functionals addressing the self-interaction error and potential functional formalism.” Abstracts of Papers of the American Chemical Society, vol. 234, AMER CHEMICAL SOC, 2007.

Yang, W. T., et al. “Reaction path potential for simulation of chemical reactions in enzymes derived from ab initio QM/MM calculations.” Abstracts of Papers of the American Chemical Society, vol. 228, AMER CHEMICAL SOC, 2004, pp. U247–U247.