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. Gu, FL; Peng, D; Peng, L; Yang, W, Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular Orbitals., Journal of chemical theory and computation, vol. 21 no. 23 (December, 2025), pp. 12001-12014 [doi] [abs]
2. Pang, H; Li, D; Wu, Q; Zhang, P; Yang, W; Silakov, A; Zhou, P; Yokoyama, K, Mechanism of controlled radical initiation in radical SAM GTP 3',8-cyclase., Proc Natl Acad Sci U S A, vol. 122 no. 45 (November, 2025), pp. e2502098122 [doi] [abs]
3. Mahler, A; Williams, JZ; Su, NQ; Yang, W, Wannier functions dually localized in space and energy, Physical Review B, vol. 112 no. 7 (August, 2025), pp. 1-11 [doi] [abs]
4. Song, G; Yang, W, NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects., Journal of chemical theory and computation, vol. 21 no. 11 (June, 2025), pp. 5588-5598 [doi] [abs]
5. Yu, J; Mei, Y; Chen, Z; Fan, Y; Yang, W, Accurate Prediction of Core-Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening., The journal of physical chemistry letters, vol. 16 no. 10 (March, 2025), pp. 2492-2500 [doi] [abs]