Download my detailed CV here.
Research interests
Protein dynamics, molecular machines & motors, integrative MD simulations, free energy calculations, machine learning, statistical mechanics
Education
- PhD in Theoretical and Computational Chemistry, Institut de Sciences et d’Ingénierie Supramoléculaires / Université de Strasbourg / Institut Curie, 2018
- MSc in Bioinformatics, Université Paris-Diderot, 2014
- École Normale Supérieure Diploma in Biology (major) and Physics (minor), École Normale Supérieure (ENS), 2014
Experience
- Since October 2024: CNRS Research Scientist
- Biophysics of Complex Systems team - Institut des Sciences Analytiques, Villeurbanne (Lyon), France
- Permanent independent position.
- September 2023 - September 2024: Post-doctoral researcher
- Biophysics of Complex Systems team - Institut des Sciences Analytiques, Villeurbanne (Lyon), France
- Integrative molecular modelling of bacterial silver-resistance proteins
- Advisors: Olivier Walker, Maggy Hologne
- May 2019 - August 2023: Post-doctoral researcher
- Department of Theoretical Biophysics - Max-Planck Institute of Biophysics, Frankfurt am Main, Germany
- Computational study of ATPase molecular machines
- Advisor: Gerhard Hummer
- October 2018 - March 2019: Post-doctoral researcher
- Molecular Function and Design team - Université de Strasbourg, Strasbourg, France
- Free energy simulations of biological and synthetic molecular machines
- Advisor: Marco Cecchini
- September 2014 - September 2018: PhD candidate
- Molecular Function and Design team - Université de Strasbourg; Structural Motility team - Institut Curie, Strasbourg and Paris, France
- Exploring chemo-mechanical transduction in the myosin molecular motor through computer simulations
- Advisors: Marco Cecchini, Anne Houdusse
Funding and resources
- May 2026 - April 2027: DARI/GENCI compute allocation (PI)
- January 2026 - December 2029: ANR MyoAssemble (Partner)
Supervision
- Junghwan Ro — M1 student, Chimie et Science des Matériaux, Université Claude Bernard Lyon 1, May - July 2026: Lignin characterization by NMR and MD simulations (Co-supervisor, with Hugo Lilti, Léa Vilcocq (IRCELYON))
- Raphael Desrues — PhD student, Institut des Sciences Analytiques (ISA) / Université Claude Bernard Lyon 1, since October 2026: Molecular mechanisms of Myosin 18 regulatory functions from molecular simulations (Main supervisor, with Olivier Walker); Research internship (after an MSc in In Silico Drug Design, Université Paris Cité), February - July 2026: Gas-phase oligomerization of peptides (Co-supervisor, with Fabien Chirot (ILM))
- Rim Annad — M1 student, Bio-informatique, Université Clermont Auvergne, May - July 2025: Coarse-grained simulations of an intrinsically disordered metalloprotein (Main supervisor, with Olivier Walker)
- Matthieu Andriamisetra — L3 student, Sciences de la Vie, parcours Biochimie, Université Claude Bernard Lyon 1, March - May 2025: Kinetic analysis of metal-induced peptide folding (Main supervisor, with Olivier Walker)
- Mélodie Demontrond — M1 student, Analyse et Contrôle, Université Claude Bernard Lyon 1, March - May 2024: Machine learning analysis of peptide simulations (Main supervisor, with Olivier Walker)
- Fanny Cuesta — Master's thesis (part-time), Biophysics, Goethe University Frankfurt, February 2022 - April 2025: Computational study of ATP Synthase c-ring and central stalk (Main supervisor, with Gerhard Hummer)
Student project supervision
- Louison Grizard, Axel Lukaszewicz — Engineering students, CPE Lyon, April - May 2026 (19 days): Analysis of silver-binding peptide simulations (Supervisor)
- Victor Boudet, Enzo Guedes — Engineering students, CPE Lyon, April - May 2025 (19 days): Analysis of silver-binding peptide simulations (Supervisor)
Teaching
Qualification Universitaire (2020-2028) in Sections 31 (Theoretical, Physical, Analytical Chemistry) and 64 (Biochemistry, Molecular Biology)
- Dynamique moléculaire et champs de forces (Molecular dynamics and force fields), Guest lecture, Master 1 Chemistry, Université Claude Bernard Lyon 1, March 19, 2026
- Intelligence artificielle et recherche en chimie (Artificial intelligence and research in chemistry), Guest lecture, Master 1 Chemistry, Université Claude Bernard Lyon 1, December 1, 2025
- Computational drug discovery, Graduate course, Goethe University Frankfurt, 2020-2021 Winter semester
- Méthodologie Scientifique, Undergraduate course, Université de Strasbourg, September 2017
- Biologie Structurale et Modélisation, Graduate course, Université de Strasbourg, November 2016
- Traitement stochastique du signal biomédical, Graduate course, Institut Supérieur des BioSciences (ISBS), December 2014 & December 2015
- Volunteer mentor for high-school students, Mentoring, TalENS (ENS student association for high-school student mentoring), September 2010 - June 2014
Invited talks
- Unveiling functional mechanisms of ATPase proteins with enhanced sampling simulations
Invited speaker, CECAM Workshop “Integrative and Multiscale Modelling Approaches to Illuminate CryoEM/ET data”, Toulouse, March 2026 - Unveiling Complex Biomolecular Processes with Enhanced Sampling Molecular Dynamics
Invited seminar, Centre de RMN à Très Hauts Champs (CRMN), Lyon, November 2025 (invited by Anne Lesage) - Revealing complex biomolecular processes with enhanced sampling Molecular Dynamics simulations
Invited seminar, Department of Chemistry, ENS Lyon, July 2025 (invited by Natacha Gillet) - Exploring the functional mechanisms of biomolecular machines with atomically-detailed simulations
Invited seminar, Laboratoire de Biologie et Modélisation de la Cellule (LBMC), ENS Lyon, November 2023 (invited by Riccardo Pellarin) - Exploring the function of molecular machines with simulations
Invited seminar, Institut des Sciences Analytiques, Villeurbanne, November 2021 (invited by Olivier Walker)
Reviewing
- Reviewer for PNAS, PCCP, Frontiers in Physiology, Comm. Chem., Nat. Comput. Sci., JCTC, BBRC
- Scientific reviewer for the ECOS programme (2025)
Collective responsibilities
- Current: AI advisor (“référent IA”)
- ISA, Lyon, France
- Current: ISA representative for the Digital arm (Axe Numérique) of the IMPULSE Carnot institute
- Lyon, France
- November 2020 - August 2023: Elected Post-doc representative
- Max Planck Institute of Biophysics, Frankfurt-am-Main, Germany
Skills
- Communication: Oral and written scientific communication
- Languages: French (native), English (fluent), German (A1.2)
- Programming: Python/SciPy, bash, Fortran 90 (basic knowledge), Tcl (basic knowledge)
- Molecular Simulations: Molecular Dynamics, free energy calculations, enhanced sampling, quantum chemistry
- Machine Learning: Generative deep learning, dimensionality reduction, clustering