Highlight

BFEE2: Automated, streamlined, and accurate absolute binding free-energy calculations. Accurate absolute binding free-energy estimation in silico , following either an alchemical or a geometrical route, involves several subprocesses and requires the introduction of geometric restraints. Human intervention, for instance, to define the necessary collective variables, prepare the input files, monitor the simulation, and perform post-treatments is, however, tedious, cumbersome, and prone to errors. With the aim of automating and streamlining free-energy calculations, especially for nonexperts, version 2.0 of the binding free energy estimator (BFEE2) provides both standardized alchemical and geometrical workflows and obviates the need for extensive human intervention to guarantee complete reproducibility of the results. To achieve the largest gamut of protein−ligand and, more generally, of host−guest complexes, BFEE2 supports most academic force fields, such as CHARMM, Amber, OPLS, and GROMOS. Configurational fi les are generated in the NAMD and Gromacs formats, and all the post-treatments are performed in an automated fashion. Moreover, convergence of the free-energy calculation can be monitored from the intermediate files generated during the simulation. All in all, BFEE2 is a foolproof, versatile tool for accurate absolute binding free-energy calculations, assisting the end-user over a broad range of applications. Journal of Chemical Information and Modeling, 2021.

Recent publications


Free Energy Methods for the Description of Molecular Processes
Christophe Chipot;
Annual Review of Biophysics (2023) 52 (1):
A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of BiomoleculesEnhanced Sampling Based on Collective Variables
Yong Wang; Ruhong Zhou; Haohao Fu; Wensheng Cai; Christophe Chipot; Xueguang Shao; (2023) 1-22
Chasing collective variables using temporal data-driven strategies
Haochuan Chen; Christophe Chipot;
QRB Discovery (2023) 413 (242-

News

- 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.
 

Contact

Laboratoire International Associé
CNRS-UIUC
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