Lecture notes 

      Les méthodes numériques de la dynamique moléculaire
    分 子动力学 - 观察运动中的物体
    Numerical methods for molecular dynamics
  Métodos numéricos en dinà mica molecular




- Free-energy perturbation calculations

- Adaptive biasing force calculations

- Building and editing molecules



New Algorithms for Macromolecular Simulation
(Lecture Notes in Computational Science & Engineering).

Leimkuhler, B.; Chipot, C.; Elber, R.; Laaksonen, A.; Mark, A.; Schlick, T.; Schütte, C.; Skeel, R. editors.

Springer-Verlag, Berlin and Heidelberg.

C. Chipot and A. Pohorille, editors.

Springer-Verlag, Berlin and Heidelberg.



Recent publications

Computational Assessment of Protein-Protein Binding Specificity within a Family of Synaptic Surface Receptors
Prithviraj Nandigrami; Florence Szczepaniak; Christopher T. Boughter; Francois Dehez; Christophe Chipot; Benoit Roux;
The Journal of Physical Chemistry B (2022)
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects
Han Liu; Haohao Fu; Christophe Chipot; Xueguang Shao; Wensheng Cai;
Journal of Chemical Information and Modeling (2022) 62 (16): 3863-3873
Perforin-2 clockwise hand-over-hand pre-pore to pore transition mechanism
Fang Jiao; Francois Dehez; Tao Ni; Xiulian Yu; Jeremy S. Dittman; Robert Gilbert; Christophe Chipot; Simon Scheuring;
Nature Communications (2022) 14 (1): 33-


- 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
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