Joel Jose Montalvo Acosta 
Centre National de la Recherche Scientifique Postdoctoral fellow

Phone :     +33-(0)3-72-74-50-75
E-mail : and

Biographical sketch

I received a BSc degree in Pharmaceutical Chemistry in 2010 and a MSc degree in Pharmaceutical Sciences with distinctions in 2013 from the University of Cartagena, Colombia. After, I obtained a PhD in physical chemistry at the University of Strasbourg, France, in 2018. My PhD was centered on the development of theoretical and computational approaches to study molecular recognition and their application in computer-aided drug design. In particular, I was working on the computation of the binding free energy in host-guest and protein-ligand complexes by statistical mechanics approaches, ranging from accurate/expensive FEP-based methods until more approximate/efficient docking schemes. Additionally, I was working on DFT calculations to analyze reaction mechanisms in Brønsted acid-catalyzed reactions. In January 2019, I started a postdoc position at the Laboratoire International Associé - Université de Lorraine & University of Illinois. My research projects now focus on the structure-function analysis of biologically-relevant membrane proteins (transporters and channels) and fluorescent proteins.

Research areas
Free energy calculations in biomolecular systems, enhanced sampling techniques in MD simulations, computer-aided drug design.

Selected publications
  1. Montalvo-Acosta, J.J., Pacak, P., Gomes, D.E.B., and Cecchini M., 2018. A Linear Interaction Energy Model for Cavitand Host-Guest Binding Affinities. J. Phys. Chem. B., 122(26), 6810-6814.
  2. Illicachi, L.A., Montalvo-Acosta, J.J., et al., 2017. Synthesis and DFT Calculations of Novel Vanillin-Chalcones and Their 3-Aryl-5-(4-(2-(dimethylamino)-ethoxy)-3-methoxyphenyl)-4, 5- dihydro-1H-pyrazole-1-carbaldehyde Derivatives as Antifungal Agents. Molecules, 22(9), pp.1476.
  3. Montalvo‐Acosta, J.J. and Cecchini, M., 2016. Computational Approaches to the Chemical Equilibrium Constant in Protein‐ligand Binding. Mol.Inform., 35(11-12), pp.555.
  4. Jiménez-Villalobos, T. P., Gaitán-Ibarra, R., and Montalvo Acosta, J. J.2013. 2D, 3D-QSAR and molecular docking of 4 (1H)-quinolones analogues with antimalarial activities. J. Mol. Graph. Mod., 46, pp. 105.

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-


- 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