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

The lubricating role of water in the shuttling of rotaxanes
Haohao Fu; Xueguang Shao; Christophe Chipot; Wensheng Cai;
Chem. Sci. (2017) 139 (7): 293-5094

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations
Tanfeng Zhao; Haohao Fu; Tony Lelievre; Xueguang Shao; Christophe Chipot; Wensheng Cai;
Journal of Chemical Theory and Computation (2017) 13 (4): 1566-1576

Tribute to Klaus Schulten
Emad Tajkhorshid; Christophe Chipot;
The Journal of Physical Chemistry B (2017) 121 (15): 3203-3205


- Renewal of the Laboratoire International Associé CNRS-University of Illinois at Urbana-Champaign on November 2016
- An update of ParseFEP is available in the latest version of VMD.
- 新的分子动力学讲义 (Dissemination).


Laboratoire International Associé
Unité mixte de recherche n°7565
Université de Lorraine, B.P. 70239
54506 Vandoeuvre-lès-Nancy Cedex, France
Phone: +33.(0)
Fax: +33.(0)
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