Centre National de la Recherche Scientifique Postdoctoral fellow
Phone : +33-(0)3-72-74-50-75
E-mail : joel-jose.montalvo-acosta@univ-lorraine.fr and montalvo161@gmail.com
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
- 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.
- 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.
- 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.
- 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.
