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.
Ph.D., University of North Carolina at Chapel Hill 1986
B.S., Peking University (China) 1982
Yao, Y., et al. “1,3-Dipolar cycloaddition of nitrones to oxa(aza)bicyclic alkenes.” Organic Chemistry Frontiers, vol. 6, no. 19, Oct. 2019, pp. 3360–64. Scopus, doi:10.1039/c9qo00660e. Full Text
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
Andrés Cisneros, G., and W. Yang. “Comparison of reaction barriers in energy and free energy for enzyme catalysis.” Challenges and Advances in Computational Chemistry and Physics, vol. 7, 2009, pp. 57–78. Scopus, doi:10.1007/978-1-4020-9956-4_3. Full Text
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.
