Welcome to Guo-Wei Wei's Home Page
Department
Michigan State University
D301 Wells Hall
619 Red Cedar Road
East Lansing,
Phone: 517 353 4689
Fax: 517 432 1562
Weigatmsu.edu
Potentially highly potent drugs for 2019-nCoV
(2020). A brief summary in Chinese. List of the predicted binding affinities of 1465 FDA
approved drugs and 2019-nCoV 3CL protease.
Research Interests:
- Mathematical molecular biosciences and biophysics: Differential geometry based solvation models; Variational multiscale models for ion channel transport; Density functional theory (DFT) of proton transport; Curvature based biomolecular surfaces; Multiscale virus capsid modeling; Geometric modeling of protein complexes; Mechanoelectrical transducers; Flexibility-rigidity index (FRI) for biomolecules; Stochastic B-factor prediction; Topological fingerprints of biomolecules; Electrostatic binding analysis; Reeb graph based protein pocket detection; de Rham-Hodge theory; Spectral graph theory.
- AI, machine learning, and big data: Mathematical representations of data; Deep learning; Topological learning; Generative network complex (GNC); Graph neural network (GNN); Multiscale manifold regularization; Topological data analysis; Champion; Persistent homology; PDE transform; Parametrization via convex optimization; Machine learning.
- Drug design, bioinformatics, and quantitative systems pharmacology: Protein-ligand binding affinity; Pose prediction; MathDL; Virtual screening; Partition coefficient; Solubility; Toxicity; Protein folding stability change upon mutation. Integrating systems biology, biomechanics, physiology and clinical trial data to predict drug pharmacokinetics, pharmacodynamics and pharmacometrics.
- Biomedical image and surface analysis: Geometric flow approaches to images and surfaces; PDE transform; Image edge analysis by coupled PDEs; Bioluminescence tomography.
- High order interface methods: Matched interface and boundary (MIB); Multidomain interface problems.
- Nano modeling and simulation: Nano-electronic devices; Nanofluidic systems.
- Quantum kinetic theory: Quantum Boltzmann theory; Transport theory; Reaction rate theory.
- Wavelet local spectral methods and applications: Computational electromagnetics; Computational fluid dynamics; Richtmyer-Meshkov instability; Structural stability analysis.
- Dynamical systems: Controlling chaos; Controlling turbulence; Controlling pattern formation.
Publication:
- COMPLETE LIST
- Mathematical molecular bioscience and biophysics
- Machine learning, big data, signals, images and
surfaces
- Matched interface and boundary (MIB)
- Scientific and engineering
computations
- Quantum kinetic theory & quantum scattering theory
- Nano and
material sciences
- Controlling chaos, turbulence and
pattern formation
Selected lectures:
o Can AI discover the drugs of the future? The 8th International Congress of Chinese Mathematicians, Beijing, June 9 - 15, 2019
o Ten lectures at NSF-CBMS Regional Research Conference: Mathematical Molecular Bioscience and Biophysics, The University of Alabama, May 13 - 17, 2019. [Lecture outlines]. [Lecture slides and videos].
o Is it time for a great chemistry between mathematics and biology? Harvard University, March 25, 2018.
o Topology based deep learning for drug design, The 3rd Annual Meeting of SIAM Central States Section, Colorado State University, September 29 - October 1, 2017.
o
Persistent Homology
for biomolecular systems, SIAM Life Conference,
August 2014
o Variational
multiscale models for ion channel
transport, University of Oxford,
September 6, 2011
Software packages:
§
MIBPB:
Online server for electrostatic analysis using the second-order accurate
Poisson-Boltzmann solver.
§ ESES: Open-source online server for the generation of Eulerian solvent excluded surface.
§ PPD: Online server for Protein Pocket Detection.
§ FRI: Online server for the flexibility analysis of biomolecules based on flexibility and rigidity index.
§ RI-Score: Online server for geometric graph theory or rigidity index (RI) based scoring function for protein ligand binding affinity prediction.
§ TML-BP: Online server for topological learning for protein-ligand binding affinity prediction.
§ TML-MP: Online server for topology based machine learning for the prediction of protein folding stability change upon mutation.
§ TDL-BP: Online server for topological deep learning for protein-ligand binding affinity prediction.
§ TDL-MP: Online server for topological deep learning for the prediction of protein folding stability change upon mutation.
§ TopP-S: Online server for topological learning of partition coefficient (LogP) and aqueous solubility (LogS).
§ TopTox: Online server for computing element-specific topological descriptors (ESTDs) for toxicity endpoint predictions.
§ DG-GL: Online server for differential geometry based geometric data
analysis (DG-GDA) of molecular datasets.
§ AGL-Score: Online server for algebraic graph theory based protein-ligand
binding scoring, ranking, docking and screening.
Journal Editorship:
o Editor, International Journal for Numerical Methods in Biomedical Engineering
o Founding
Editor-in-Chief, Computational
and Mathematical Biophysics
o Editorial
Advisory Board, Journal of Chemical Information and
Modeling
o Advisory
Editor, Journal of
Theoretical and Computational Chemistry
o Advisory
editor, Engineering
Reports
o
Honorary Editor, International Journal of Engineering and
Applied Sciences
o Associate Editor, Frontiers in Molecular Biosciences, Biomolecular Modeling and Simulation
o Editorial Board, Chemical Physics Letters
o Editorial
Board, International Journal of Modern
Nonlinear Theory and Application
o Editorial Board, International Journal of Biomedical Imaging
o Member of Editorial Board, Journal of Modeling in Mechanics and Materials
o Editor-in-Chief,
Journal of
Theoretical and Computational Chemistry , 2012-2016
o Associate Editor, Frontiers in Molecular Biosciences, Mathematics of Biomolecules, 2014-2017
o Editorial Board, International Journal for Numerical Methods in Biomedical Engineering, 2010-2013
o Editorial Board, Modeling and Simulation in Engineering, 2012-2103
o Editorial Board, Communications for Numerical Methods in Engineering, 2008-2010
Recent grant support:
- National Science Foundation
- National Institute of Health
- Bristol-Myers Squibb
- Pfizer
- Michigan Economic Development Corp
- Michigan State University
Teaching:
·
Fall
2020: MTH994-001, Machine learning, TueThu: 2:00-3:30pm, C517WH Syllabus
·
Spring 2021: MTH994-001, Machine learning, TueThu: 2:00-3:30pm, C517WH
Students, postdocs
and visiting scholars:
- Currently 9 PhD candidates, 4 research associates, 2 visiting scholars and 3 undergraduate research students.
- Graduated 20 PhD students
- Graduated 7 MSc research students
- Advised 46 undergraduate research students
- Supported 21 postdoctoral associates
- Supported 21 visiting scholars
Photo 2000
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Photo 2002
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Photo 2006
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Some recent
David Bramer,
Instructor, Michigan State University (PhD, 2019).
Duc Nguyen, Assistant
Professor (tenure-track), the University of Kentucky (Postdoc, 2015-2018).
Zixuan Cang, Research
associate, University
of California, Irvine (PhD 2018).
Kedi Wu, Principal
Quantitative Analyst, Capital One Financial
Corporation, Plano, Texas (PhD 2018).
Yin Cao, R&D Analyst,
Progressive Insurance, Cleveland, (PhD 2017).
Zhixiong Zhao,
Assistant Professor, Foshan University (Postdoc, 2014-2016)
Bao Wang, Postdoc, University of
California, Los Angeles (PhD 2016).
Kristopher Opron,
Senior analyst, University of Michigan Health System (PhD 2016).
Lin Mu, Assistant Professor (tenure-track),
University of Georgia, Athens (Postdoc, 2012-2015).
Jin Kyoung Park, Assistant Professor (Tenure-track), Ivy Tech
Community College, Indiana (PhD 2014).
Langhua Hu, Analyst
(first job), Discover Financial Services, Riverwoods, IL (PhD 2013).
Kelin Xia, Assistant Professor
(tenure-track), Nanyang Technological University (PhD 2012 and postdoc
2013-2016).
Zhan Chen, Associate Professor, Georgia Southern
University (PhD 2011).
Duan Chen, Associate
Professor, University of North Carolina, Charlotte (PhD 2010).
Siyang Yang, Assistant
Professor (tenure-track), City University of Hong Kong (Declined due to family
reasons) (Visiting assistant professor, 2010-2012).
Weihua Geng,
Associate Professor, South
Methodist University (PhD 2008).
Changjun Chen,
Associate Professor, Huazhong University of Science and Technology (Postdoc,
2008-2029).
Manfeng Hu, Professor,
Jiangnan University (Visiting scholar, 2008-2009).
Yuhui Sun, Analyst
(first job), Eli Lilly, Indianapolis, IN (PhD 2007).
Sining Yu, Structured
transaction analyst (first job), International Power America (PhD 2007).
Yongcheng Zhou, Associate Professor, Colorado State University
(PhD 2006).
Yibao Zhao, Senior Lecturer,
Shan Zhao, Professor,
Zujun Hou, Research Scientist, Singapore
Bioimaging Consortium (PhD 2003).
Shuguang Guan, Professor, East China Normal University (PhD 2002).
Meng Zhan, Professor,
Huazhong University of Science and Technology
(Postdoc, 2001-2002).
Zhenhai Shao,
Professor, University of Electronic Science Technology
of China (Postdoc, 2000-2001).
Baofeng Feng,
Professor,
Prasad Patnaik, Professor, Indian Institute of
Technology,
Decheng Wan,
Professor, Shanghai Jiao Tong University, China (Postdoc,
1999-2001).
Positions available:
- Graduate studentship (Join us to keep your dream alive for becoming a professor in a major research university)
- Postdoctoral associate (Offer to candidates who are trained on mathematical or computational biophysics)
Mathematical
- Fall 2010
- Spring 2010
Conferences organized:
o The third conference on Computational and Mathematical
Bioinformatics and Biophysics, Tsinghua Sanya International Mathematics Forum (TSIMF), Sanya, China,
December 21-25, 2020.
o Computational Topology and
Application, Tsinghua Sanya International
Mathematics Forum (TSIMF), Sanya, China, December 7-11, 2020.
o Quantum Dynamics & Beyond, Symposium in
honor of Donal J Kouri, ACS
Philadelphia, March 24-25, 2020.
o The second conference on Computational and Mathematical
Bioinformatics and Biophysics, Tsinghua Sanya International Mathematics Forum (TSIMF), Sanya, China,
December 9-13, 2019.
o TGDA@OSU TRIPODS workshop on Structure
in the Micro-world, Ohio State University, May 28-31, 2019.
o Computational and Mathematical
Approaches for Bioinformatics and Biophysics, Tsinghua Sanya International
Mathematics Forum (TSIMF), Sanya, China, December 10-14, 2018.
o Mathematics
of Drug Design/Discovery, The Fields Institute for
Research in Mathematical Sciences, Toronto,
Canada, June 4 - 8, 2018.
o Topology of the biomolecular world, America Institute of
Mathematics, San Jose,
California. July 24-28, 2017.
o Mathematical Biophysics and Molecular Biosciences,
Tsinghua Sanya International Mathematics Forum (TSIMF), Sanya, China, December
19-23, 2016.
o SIAM Conference on the Life Sciences
(LS16), The Westin Boston Waterfront, Boston,
Massachusetts, USA, July 11-14, 2016.
o MBI
Emphasis Year on Mathematical Molecular Biosciences Fall 2015, MBI,
Columbus, August 16-December 31, 2015.
o Mathematics of Biological
Charge Transport: Molecular and Beyond, IMA, University of Minnesota, July
20-24, 2015.
o Workshop on Persistent Homology for Biosciences, East Lansing, October 18, 2014.
o International Conference on Mathematical Modeling and Computation, Wuhan, China, May 16-19, 2013,
o CTW: Mathematical Challenges in Biomolecular/Biomedical Imaging and Visualization, MBI, Columbus, Feb 18-22, 2013
o 2nd Midwest
Conference on Mathematical Methods for Images and Surfaces, Lansing, August
27-28, 2011.
o Modeling and computation of biomolecular structure and dynamics, Mathematical Bioscience Institute, Columbus, April 25-29, 2011.
o Workshop on Nano-Bio Mathematics and Mechanics, East Lansing, August 5, 2010.
o Workshop on Nano-Bio Mathematics, East Lansing, August 4, 2009.
o Midwest Conference on
Mathematical Methods for Images and Surfaces, Lansing, April 18-19, 2009
o MSU-UM Math-Biology Day, Dec. 1, 2007
o MSU-UM
Math-Biology Day, Ann Arbor, Dec. 2, 2006
o Midwest Quantitative
Biology Conference, Mackinac Island, Michigan, Sept 29-Oct.
1, 2006
o Workshop
on Advanced Algorithms for Science and Engineering, Singapore, March, 2000
Links:
Ø Mathematics Genealogy
Project
Ø Drug Design Data
Resource Grand Challenge