Prof. Xuhui Huang

Hirschfelder Chair in Theoretical Chemistry
Director, Theoretical Chemistry Institute
Department of Chemistry

University of Wisconsin-Madison

EDUCATION

2006	Ph.D. in Chemical Physics, Columbia University (Thesis advisor: B. J.Berne)
2001	B.S. in Chemical Physics, University of Science and Technology of China (USTC)

PROFESSIONAL EXPERIENCE

Sept 2021- Present	Hirschfelder Chair in Theoretical Chemistry, Director, Theoretical Chemistry Institute, Department of Chemistry, University of Wisconsin-Madison
July 2019-Aug 2021	Professor, Department of Chemistry, The Hong Kong University of Science and Technology
July 2017-June 2019	Padma Harilela Associate Professor of Science, Department of Chemistry, The Hong Kong University of Science and Technology
July 2017- Aug 2021	Associate Professor & Professor (Joint appointment), Department of Chemical and Biological Engineering, The Hong Kong University of Science and Technology
Jan 2015-July 2017	Associate Professor, Department of Chemistry, The Hong Kong University of Science and Technology
Oct 2011-July 2017	Assistant & Associate Professor (Joint appointment), Division of Biomedical Engineering, The Hong Kong University of Science and Technology
Jan 2010- Dec 2014	Assistant Professor, Department of Chemistry, The Hong Kong University of Science and Technology
Sep 2008-Dec 2009	Research Associate, Department of Bioengineering, Stanford University
Aug 2006-Aug 2008	Simbios Distinguished Postdoctoral Scholar, Stanford University (Advisor: M. Levitt, Nobel Laureate in Chemistry 2013 , and V. S. Pande )

HONORS AND AWARDS

Biophysical Society Theory & Computation Award for Mid-Career Scientists, 2023
Fellow, Royal Society of Chemistry, 2022
Hirschfelder Endowed Professorship in Theoretical Chemistry, UW-Madison, 2021-present
Pople Medal, Asia-Pacific Association of Theoretical & Computational Chemists, 2021
16^th China Youth Science and Technology Award, 2020
Founding member, Young Academy of Sciences of Hong Kong, 2018
Padma Harilela Endowed Professorship of Science, HKUST, 2017-2019
The OpenEye Outstanding Junior Faculty Award in Computational Chemistry, American Chemical Society, COMP Division, 2014
School Research Award, School of Science, HKUST, 2013
Early Career Award, Research Grant Council, Hong Kong, 2013
Simbios Distinguished Postdoctoral Fellow, Stanford University, 2006-2008
CCG Excellence Award, American Chemical Society, COMP Division, 2006
Faculty Fellowship, Columbia University, 2001-2003, 2004-2006
Blanche R. and David Kasindorf Fellowship in Physical Chemistry, Columbia University, 2003-2004
He Duohui Fellowship, USTC, 1998
Zhang Zhongzhi Fellowship, USTC, 1997

EDITORIAL SERVICIES

Member, Editorial Board, npj Drug Discovery, 2024-present
Guest Editor, Special issue on “Markov State Modeling of Conformational Dynamics”, JCTC, 2024
Guest Editor, Special issue on “Computational Biochemistry Bridging the Gaps Between Experiments & Molecular Insights”, ACS Biochemistry, 2024
Guest Editor, PNAS, 2022
Editorial Board Member, Scientific Reports, 2016-2023
Guest Associate Editor, PLOS Computational Biology, 2016
Academic Editor, PLOS One, 2014-2021

CONFERENCE ORGANIZATION

Organizing Committee, Symposium on “Emerging Frontiers: Machine Learning Transforming Studies of Biomolecular Dynamics”, Pacifichem 2025, Hawaii, U.S.A., Dec 2025
Scientific Committee, International Conference on Monte Carlo Methods and Applications 2025 (MCM 2025), Chicago, U.S.A., July 2025
Organizing Committee, Symposium on “Harnessing the Power of Machine Learning in Studying Protein Dynamics”, APS March National Meeting, Minneapolis, MN, U.S.A., March 2024
Organizing Committee, Symposium on “Markov State Modeling of Conformational Dynamics in the Wake of Machine Learning”, ACS National Meeting, New Orleans, U.S.A., March 2024
International Advisory Committee, 6th International Conference on Molecular Simulation, Taipei, Taiwan, Oct 2023
Organizing Committee, 3rd IAS Focused Program on Mechanisms of Transcription and Its Regulation, HKUST, Hong Kong, Dec 2020
Program Committee, Mathematical and Scientific Machine Learning (MSML) 2020, Princeton, U.S.A., July 2020
International Organizing Committee, The 5th International Conference on Molecular Simulation, Jeju, South Korea, Nov 2019
Organizing Committee, Theoretical and Computational Biology Workshop, Songshan Lake, China, Aug 2019
Local Organizing Committee, National Natural Science Foundation of China (NSFC)-BHKAEC Joint Symposium on Chemistry for New Frontiers, Hong Kong, July 2019
Organizing Committee, 4th Biophysics PG Symposium in Hong Kong, HKUST, Hong Kong, April 2018
Organizing Committee, 2nd IAS Focused Program on Mechanisms of Transcription and Its Regulation, HKUST, Hong Kong, March 2018
Co-organizer, the 6th Conference of Computational Statistics Mechanics of Complex Systems, Shenzhen, China, Nov 2016
Organizing Committee, IAS Focused Program on Molecular Machines of Life: Simulation Meets Experiment, HKUST, Hong Kong, May 2016
Organizing Committee, IAS Focused Program on Mechanisms of Transcription and Its Regulation, HKUST, Hong Kong, Jan 2016
Organizing Committee, Asian Winter School in Quantum Chemistry, HKUST, Hong Kong, Dec 2015
Organizing Committee, Workshop on Kinetics of Enzymes and Molecular Machines, Beijing Computational Science Research Center, Beijing, China, Aug 2015
Organizing Committee, 2013 Asian Crystallographic Association Meeting (AsCA’13), Hong Kong, Dec 2013
Program Committee, Biomolecular Dynamics Conference 2013, King Abdullah University of Science and Technology (KAUST), Saudi Arabia, Feb 2013
Organizing Committee, the HKUST International Conference on Biomedical Engineering, USTBME2013, HKUST, Hong Kong, Jan 2013
Organizer, Computational Structural Biology Workshop, HKUST, Hong Kong, Aug 2012
Chairman of the organizing committee, the 19th Symposium on Chemistry Postgraduate Research in Hong Kong, April 2012
Organizer, Stanford-HKUST joint workshop on molecular dynamics simulation analysis with Markov State Models, HKUST, Jan 2011
Member, Executive Committee, Folding@Home worldwide distributed computing project, Jan 2011-present
Session co-chair. MULTI-SCALE MODELLING OF BIOSYSTEMS: FROM MOLECULAR TO MESOCALE Session, Pacific Symposium on Biocomputin, Big Island, Hawaii, Jan, 2011
Session co-chair. Multi-resolution Modeling of Biological Macromolecules Session, Pacific Symposium on Biocomputin, Big Island, Hawaii, Jan, 2010
Organize committee. 9th Annual Symposium of Biomedical Computing at Stanford, Stanford, CA, Oct, 2008

PUBLICATIONS

Click here for the list of publications.