Haochuan Chen 
Centre National de la Recherche Scientifique Postdoc

Phone :     +33-(0)3-72-74-50-75
E-mail :     haochuan.chen@Univ-Lorraine.fr and yjcoshc@mail.nankai.edu.cn

Biographical sketch

Haochuan obtained a bachelor degree in chemistry at Nankai University in 2016. Supervised by Professor Wensheng Cai, he obtained a doctoral degree in analytical chemistry at the same university in 2021, defending a dissertation entitled "Investigations of Free-Energy Calculations: Theories, Software Implementations and Applications". Haochuan's research interests include enhanced-sampling methods for free-energy calculations, and their applications in molecular machines.

Research areas
Free-energy calculations, methods development, transition-path sampling.

Selected publications
  1. Chen, H.; Fu, H.; Chipot, C.; Shao, X.; Cai, W. Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential. J. Chem. Theory Comput. 2021, 17 (7), 3886–3894.
  2. Chen, H.; Maia, J. D. C.; Radak, B. K.; Hardy, D. J.; Cai, W.; Chipot, C.; Tajkhorshid, E. Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. J. Chem. Inf. Model. 2020, 60 (11), 5301–5307.
  3. Fu, H.; Chen, H.; Wang, X.; Chai, H.; Shao, X.; Cai, W.; Chipot, C. Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape. J. Chem. Inf. Model. 2020, 60 (11), 5366–5374.
  4. Chen, H.; Zhang, H.; Shao, X.; Cai, W. Tumbling of Anisole Units in Calixarene Promotes Its Shuttling in Rotaxanes. J. Phys. Chem. C 2019, 123 (29), 18050–18055.
  5. Chen, H.; Fu, H.; Shao, X.; Chipot, C.; Cai, W. ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines. J. Chem. Inf. Model. 2018, 58 (7), 1315–1318. https://doi.org/10.1021/acs.jcim.8b00115.

Recent publications

Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction
Anne-Sophie Banneville; Claire Bouthier de la Tour; Salvatore De Bonis; Cecilia Hognon; Jacques-Philippe Colletier; Jean-Marie Teulon; Aline Le Roy; Jean-Luc Pellequer; Antonio Monari; Francois Dehez; Fabrice Confalonieri; Pascale Servant; Joanna Timmins;
Nucleic Acids Research (2022) 50 (13): 7680-7696
Biochemical and Structural Characterization of Chi-Class Glutathione Transferases: A Snapshot on the Glutathione Transferase Encoded by sll0067 Gene in the Cyanobacterium Synechocystis sp. Strain PCC 6803
Eva Mocchetti; Laura Morette; Guillermo Mulliert; Sandrine Mathiot; Benoit Guillot; Francois Dehez; Franck Chauvat; Corinne Cassier-Chauvat; Celine Brochier-Armanet; Claude Didierjean; Arnaud Hecker;
Biomolecules (2022) 12 (10): 1466
Galvani Offset Potential and Constant-pH Simulations of Membrane Proteins
Olivier Bignucolo; Christophe Chipot; Stephan Kellenberger; Benoit Roux;
The Journal of Physical Chemistry B (2022) 23 (36): 6868-6877


- Renewal of the Laboratoire International Associé CNRS-University of Illinois at Urbana-Champaign on January 2021
- 新的分子动力学讲义 (Dissemination).
- Kudos to Margaret Blazhynska and Emma Goulard Coderc de Lacam on their DrEAM fellowship supporting their training in the Tajkhorshid and Gumbart research groups.


Laboratoire International Associé
Unité mixte de recherche n°7019
Université de Lorraine, B.P. 70239
54506 Vandoeuvre-lès-Nancy Cedex, France
Phone: +33(0)3 72 74 50 75
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