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

Water-Controlled Switching in Rotaxanes
Shuangli Du; Haohao Fu; Xueguang Shao; Christophe Chipot; Wensheng Cai;
The Journal of Physical Chemistry C (2018) 122 (16): 9229-9234

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA
Hong Zhang; Hugo Gattuso; Elise Dumont; Wensheng Cai; Antonio Monari; Christophe Chipot; Francois Dehez;
Molecules (2018) 23 (2): 129-
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations
Haohao Fu; James C. Gumbart; Haochuan Chen; Xueguang Shao; Wensheng Cai; Christophe Chipot;
Journal of Chemical Information and Modeling (2018) 58 (3): 556-560


- 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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