Intelligent Force Fields Lab on IFFLab

Kirill Zinovjev

Mon, 01 Jan 0001 00:00:00 +0000

Kirill leads the IFFLab. His research focuses on the development of computational methods for studying complex chemical reactions in the condensed phase - in particular path-optimization and machine-learning embedding schemes for multiscale molecular dynamics simulations.

Laetitia Kantin

Mon, 01 Jan 0001 00:00:00 +0000

Laetitia is visiting the lab from the French National Centre for Scientific Research (CNRS). She obtained her MSc in Physical and Theoretical Chemistry at Sorbonne Université, Paris (2024). Her research interests include machine learning potentials and free energy calculations.

Meritxell Malagarriga Perez

Mon, 01 Jan 0001 00:00:00 +0000

Meritxell completed her MSc in Theoretical Chemistry and Computational Modelling at the University of Valencia (2023). Her research focused on the development of a machine learning potential for chorismate conversion to pyruvate in aqueous solution.

Rubén Montagud Andreu

Mon, 01 Jan 0001 00:00:00 +0000

Rubén is a PhD student in the lab. He obtained his BSc in chemistry at the University of Valencia (2023). His research interests lie in the application of machine learning to computational chemistry.

Valentin Gradisteanu

Mon, 01 Jan 0001 00:00:00 +0000

Valentin completed his MSc in Theoretical Chemistry and Computational Modelling at the University of Valencia (2024). His master’s thesis was dedicated to training and validation of a reactive ML(EMLE)/MM potential for Chorismate Mutase.

New paper in Chemical Science: enzyme catalysis with EMLE/MM

Tue, 10 Mar 2026 00:00:00 +0000

Our work on simulating enzyme catalysis with electrostatically embedded machine learning potentials is published in Chemical Science.

Rubén and Luis start their funded PhD periods

Mon, 02 Feb 2026 00:00:00 +0000

Rubén Montagud (IFFLab) and Luis Orta (TunonLab) have been awarded prestigious fellowships to support their doctoral research.

Adaptive String Method

Mon, 01 Jan 0001 00:00:00 +0000

Developing and application of adaptive string method for discovery of complex reaction mechanisms.

Conformational equilibrium of perylenediimide aggregates

Mon, 01 Jan 0001 00:00:00 +0000

Developing a machine-learning-based force field for perylenediimide aggregates to reproduce their conformational equilibrium.

Contact

Mon, 01 Jan 0001 00:00:00 +0000

Get in touch

kirill.zinovjev@uv.es

IFFLab

Electrostatic embedding scheme for ML/MM potentials

Mon, 01 Jan 0001 00:00:00 +0000

Integrating machine-learned potentials into multiscale simulations via the EMLE electrostatic embedding approach.