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Weitao Yang, Philip Handler Professor of Chemistry and Professor of Physics and Faculty Network Member of The Energy Initiative

 

Weitao Yang

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.

Contact Info:
Office Location:  5310 French Family Science Center, Durham, NC 27708
Office Phone:  (919) 660-1562
Email Address: send me a message
Web Pages:  http://www.chem.duke.edu/~yang
https://chem.duke.edu/labs/yang

Teaching (Fall 2018):

  • CHEM 310.001, PHYSICAL CHEMISTRY I Synopsis
    French Sci 2237, MWF 08:45 AM-09:35 AM
  • CHEM 542.01, QUANTUM MECHANICS Synopsis
    French Sci 2237, TuTh 10:05 AM-11:20 AM

Education:

Ph.D.University of North Carolina at Chapel Hill1986
B.S.Peking University (China)1982

Specialties:

Physical
Theory and Modeling
Nanoscience and Materials
Biomolecular Structure and Function

Research Interests:

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.

Keywords:

Acceleration • Acetaldehyde • Acids • Adrenergic beta-2 Receptor Agonists • Adrenergic beta-Agonists • Alanine • Alcohols • Algorithms • Allosteric Regulation • Amino Acid Sequence • Amino Acids • Amylose • Animals • Anisotropy • Ankyrin Repeat • Ankyrins • Arginine • Arteritis • Base Sequence • Binding Sites • Biocatalysis • Biophysics • Brain • Butanols • Caproates • Carbohydrate Conformation • Carbon • Catalysis • Catalytic Domain • Cattle • cdc25 Phosphatases • Cell Adhesion • Cell Line • Cell Line, Tumor • Cell Survival • Cerebrovascular Circulation • Chemistry, Physical • Coloring Agents • Combinatorial Chemistry Techniques • Computational Biology • Computer Simulation • Computers • Costs and Cost Analysis • Crystallography, X-Ray • Cyclin-Dependent Kinase 2 • Decarboxylation • Deuterium • Dextrans • Dimerization • Dipeptides • DNA • Dose-Response Relationship, Radiation • Drug Design • Drug Evaluation, Preclinical • Elasticity • Electric Conductivity • Electrochemistry • Electrodes • Electrons • Endothelium, Vascular • Energy Transfer • Enzyme Inhibitors • Enzymes • Equipment Design • Ferric Compounds • Ferrous Compounds • Fimbriae, Bacterial • Flavins • Furans • Gold • Gram-Positive Bacteria • Graphite • Humans • Hydrogen • Hydrogen Bonding • Hydrogen Peroxide • Hydrogen-Ion Concentration • Hydrolysis • Hypoxia-Inducible Factor 1 • Image Interpretation, Computer-Assisted • Iodine • Isomerases • Isomerism • Kinetics • Leukocytes • Ligands • Lignans • Magnesium • Maltose • Mathematical Computing • Mathematics • Mechanical Processes • Mechanics • Metals • Methanobacterium • Mice • Microscopy, Atomic Force • Models, Biological • Models, Chemical • Models, Molecular • Models, Statistical • Models, Theoretical • Molecular Conformation • Molecular Dynamics Simulation • Molecular Sequence Data • Molecular Structure • Monte Carlo Method • Multienzyme Complexes • Mutagenesis, Site-Directed • Mutation • Nanotechnology • Naphthacenes • Nitrophenols • Nonlinear Dynamics • Nucleosides • Nucleotides • Numerical Analysis, Computer-Assisted • Oligopeptides • Organophosphorus Compounds • Orotidine-5'-Phosphate Decarboxylase • Oxidation-Reduction • Oxygen • Peptide Biosynthesis • Peptide Fragments • Peptides • Plant Proteins • Polycyclic Compounds • Polyenes • Polysaccharides • Protein Binding • Protein Conformation • Protein Folding • Protein Refolding • Protein Structure, Secondary • Protein Structure, Tertiary • Protein Unfolding • Proteins • Protons • Pseudomonas putida • Quantum Theory • Quinones • Radiation Injuries, Experimental • Rats • Rats, Sprague-Dawley • Receptors, Adrenergic, beta-2 • Reproducibility of Results • Rhodopsin • Riboflavin • RNA Replicase • Ruthenium • Signal Transduction • Silanes • Small Molecule Libraries • Software • Solutions • Solvents • Sorbic Acid • Spectrum Analysis • Static Electricity • Stochastic Processes • Stress, Mechanical • Structure-Activity Relationship • Substrate Specificity • Surface Properties • Temperature • Thermodynamics • Time Factors • Triose-Phosphate Isomerase • Tritium • Uridine Monophosphate • Vascular Endothelial Growth Factor A • Viral Nonstructural Proteins • Water

Current Ph.D. Students   (Former Students)
  • Rachel Al-Saadon  
  • Zack Scholl  
  • Chen Li  
  • Yang Yang  
  • Du Zhang  
  • Timothy Heaton-Burgess  
  • Degao Peng  
  • Steven Burger  
  • Zhenyu Lu  
  • Jing Song  

Postdocs Mentored
  • Rogelio Cuevas-Saavedra (2011 - 2012)  
  • Robin Chaudret (2011 - 2012)  
  • Jun Wang (2011 - 2013)  
  • Helen van Agellen (2011 - 2013)  
  • Neil Shenvi (2010 - present)  
  • Timothy Heaton-Burgess (2009 - 2012)  
  • Zhigang Sun (2009 - 2011)  
  • Ganglong Cui (2009 - 2011)  
  • Aaron Virshup (2009/01-present)  
  • Julia Contreras-Garcia (2009 - 2011)  
  • Xiao Zheng (2008 - 2011)  
  • Kazuhiro Fujimoto (2007)  
  • Erin Johnson (2007 - 2010)  
  • Christopher Rinderspacher (2006 - January 15, 2009)  
  • Felipe Bulat (2005 - 2008)  
  • Xiangqiang Hu (2005 - 2011)  
  • Zhenyu Lu (2005)  
  • David Mazziotti (NSF fellow) (2004)  
  • Shahar Keinan (2004-2008)  
  • Mingliang Wang (2003 - 2005)  
  • Aron Cohen (2003 - 2008)  
  • Hao Hu (2003 - 2008)  
  • Takumi Hori (2003 - 2005)  
  • Paula Mori-Sanchez (2002 - 2009)  
  • Hong Jiang (2002)  
  • San-Huang Ke (2001 - 2009)  
  • Amy Boone (2001-2004)  
  • Paul W. Ayers (NIH fellow) (June 2001-July 2002)  
  • Yingkai Zhang (May 2000-November 2000)  
  • Haiyan Liu (November 1998-November 2000)  
  • Christer Enkivist (January 1997-December 1997)  
  • James Lewis (June 1996-May 1998)  
  • Jose Perez-Jorda (January 1995-September 1996)  
  • Qinsheng Zhao (March 1994-November 1994)  
  • Darrin York (NSF Fellow) (August 1993-April 1996)  
  • Surya Panigrahy (Marhc 1992-July 1993)  
  • Chengteh Lee (July 1991-January 1992)  
  • Zhongxiang Zhou (April 1991-December 1991)  
  • Wei-Xiong Wu (1989 - 1991)  

Recent Publications   (More Publications)

  1. Li, G; Zhang, D; Yu, Y; Huang, S; Yang, W; Cao, L, Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis., Journal of the American Chemical Society, vol. 139 no. 45 (November, 2017), pp. 16194-16200 [doi]  [abs]
  2. Zhang, D; Yang, X; Zheng, X; Yang, W, Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies, Molecular Physics (October, 2017), pp. 1-8 [doi]
  3. Jin, Y; Zhang, D; Chen, Z; Su, NQ; Yang, W, Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations., Journal of Physical Chemistry Letters, vol. 8 no. 19 (October, 2017), pp. 4746-4751 [doi]  [abs]
  4. Jin, Y; Yang, Y; Zhang, D; Peng, D; Yang, W, Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials., Journal of Chemical Physics, vol. 147 no. 13 (October, 2017), pp. 134105 [doi]  [abs]
  5. Wu, J; Shen, L; Yang, W, Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations., Journal of Chemical Physics, vol. 147 no. 16 (October, 2017), pp. 161732 [doi]  [abs]