Research Interests for 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.

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

Recent Publications

1. Li, J; Jin, Y; Yu, J; Yang, W; Zhu, T, Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Phase Approximation Calculations., The journal of physical chemistry letters, vol. 15 no. 10 (March, 2024), pp. 2757-2764 [doi] [abs]
2. Chen, Z; Yang, W, Development of a machine learning finite-range nonlocal density functional., The Journal of chemical physics, vol. 160 no. 1 (January, 2024), pp. 014105 [doi] [abs]
3. Li, J; Yu, J; Chen, Z; Yang, W, Linear Scaling Calculations of Excitation Energies with Active-Space Particle-Particle Random-Phase Approximation., The journal of physical chemistry. A, vol. 127 no. 37 (September, 2023), pp. 7811-7822 [doi] [abs]
4. Hu, H; Yang, W; Liu, S, Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation., Journal of chemical theory and computation, vol. 19 no. 15 (August, 2023), pp. 5142-5150 [doi] [abs]
5. Ayers, PW; Chattaraj, PK; Liu, S; Ruedenberg, K; Yang, W, Robert Ghormley Parr: September 22, 1921–March 27, 2017, Resonance, vol. 28 no. 7 (July, 2023), pp. 1011-1035 [doi] [abs]