Alchemify: An X-PLOR PSF post-processor for alchemical free-energy calculations in NAMD. Alchemify is a small program that handles nonbonded exclusion lists and remove unwanted bonded terms, which appear in the definition of hybrid dual topologies.
Novel free-energy developments in NAMD are reported on the web site of the Theoretical and Computational Biophysics Group at the University of Illinois, Urbana-Champaign. Specific information about the adaptive biasing force method can be found on the ABF website.

- Molefacture: The Molefacture plugin provides VMD users with an interface to edit molecules. This includes the ability to add, delete, or manipulate their structure at an atomic level, and to build new components from a library of common fragments. It also offers a front-end for the setup of alchemical free-energy perturbation calculations.

- ParseFEP: ParseFEP consists of a set of tools for the analysis of free-energy perturbation calculations carried out within NAMD.

- Mutator: Mutator is a tool for mutating a target residue selected by its segment name and id, and the three character residue code for the mutant amino acid. It can also build, for the specific purpose of alchemical free-energy calculations, a hybrid structure where both the initial and mutated side chains are present. It features a library of all possible amino-acid hybrid dual topologies. 
 Optimally Partitioned Electric Properties: A tool for the derivation of models of distributed multipoles and polarizabilities. Using local frames of reference, OPEP determines distributed multipoles up to hexadecapoles from the molecular electrostatic potential, and distributed, isotropic or anisotropic polarizabilities up to quadrupolar from the induction energy mapped spatially around the molecule of interest.


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
How to reach us