Ferran Feixas

ACCEMBLY: Accelerating (Bio)molecular Recognition, Assembly, and Catalysis

Contact info:
Dr. Ferran Feixas
Tel. (+34) 972 41 55 30


Selected publications

Antonia Tomás-Loba, Elisa Manieri, Bárbara González-Terán, Alfonso Mora, Luis Leiva-Vega, Ayelén M. Santamans, Rafael Romero-Becerra, Elena Rodríguez, Aránzazu Pintor-Chocano, Ferran Feixas, Juan Antonio López, Beatriz Caballero, Marianna Trakala, Óscar Blanco, Jorge L. Torres, Lourdes Hernández-Cosido, Valle Montalvo-Romeral, Nuria Matesanz, Marta Roche-Molina, Juan Antonio Bernal, Hannah Mischo, Marta León, Ainoa Caballero, Diego Miranda-Saavedra, Jesús Ruiz-Cabello, Yulia A. Nevzorova, Francisco Javier Cubero, Jerónimo Bravo, Jesús Vázquez, Marcos Malumbres, Miguel Marcos, Sílvia Osuna & Guadalupe Sabio
p38γ is essential for cell cycle progression and liver tumorigenesis
Nature, 2019, 568, 557-560
DOI: 10.1038/s41586-019-1112-8

Christian Curado-Carballada, Ferran Feixas, Javier Iglesias-Fernández, Sílvia Osuna
Hidden Conformations inAspergillus niger Monoamine Oxidase are Key for Catalytic Efficiency
Angew. Chem. Int. Ed., 2019, 58, 3097-3101
DOI: 10.1002/anie.201812532

Xavier Arqué, Adrian Romero-Rivera, Ferran Feixas, Tania Patiño, Sílvia Osuna, Samuel Sánchez
Intrinsic enzymatic properties modulate the self-propulsion of micromotors
Nat Commun, 2019, 10, 2826
DOI: 10.1038/s41467-019-10726-8

Yinglong Miao, Ferran Feixas, Changsun Eun, J.Andrew McCammon
Accelerated molecular dynamics simulations of protein folding
J. Comput. Chem., 2015, 36, 1536-1549
DOI: 10.1002/jcc.23964

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878

+ Publications

Dr. Ferran Feixas

Ferran Feixas (1983) obtained his PhD in Chemistry with academic honors at the University of Girona under the supervision of Prof. Miquel Sola?, Prof. Jordi Poater, and Dr. Eduard Matito. In this period, he carried out research stays in France, Czech Republic, Germany, and Poland. Upon graduation, he moved to the University of California, San Diego (USA), for a two-year postdoctoral position with a Beatriu de Pino?s fellowship at the Prof. J. Andrew McCammon group. In 2014, he joined the IQCC with a reintegration Beatriu de Pino?s fellowship and, in 2015, was awarded with the Marie Curie Individual Fellowship (IF-EF, MetAccembly). In 2019, he was awarded a three-year Retos Investigación project (RTI2018-101032-J-I00) for developing and applying novel simulation based techniques with applications in the field of biochemistry and supramolecular chemistry (Accembly). In 2019, thanks to the EU and MICINN contribution (MetAccembly IF-EF and RTI2018), he initiated his independent career as Principal Investigator at the IQCC (UdG). He has co-authored 44 publications in international journals.

Research overview

(Bio)molecular recognition and assembly are key concepts in biochemistry, drug design, and supramolecular chemistry. Chemical and life processes are critically dependent on the association and dissociation of (bio)molecules. The pathways that drive recognition, assembly, and dissociation are strongly influenced by the dynamic nature of the interacting partners. A deep understanding of the mechanisms of these relevant processes is of utmost importance. The goal of our group is to develop and apply computational tools to unravel the details of association and dissociation pathways of (bio)molecules to gain insight into the detailed molecular mechanisms of relevant chemical and biomedical processes and, then, harness this information to enhance the discovery and rational design of novel drugs, protein assemblies, supramolecular complexes, and/or (bio)catalysts.
We focus on the development and application of enhanced sampling methods for the study of molecular recognition, assembly and catalysis.
– Drug Design: Reconstruction of drug binding and unbinding pathways.
– Enzymes Catalysis / Enzyme Design: molecular basis of enzyme catalysis, allosteric regulation, and enzyme evolution and engineering.
– Supramolecular Chemistry: dynamic reconstruction of molecular recognition in supramolecular complexes (nanohosts and cavitands)
– Photopharmacology: deciphering the molecular basis of allosteric photoswitches in G-Protein Coupled Receptors.


Principal Investigator

Ferran Feixas


PhD and MACMoM students

Christian Curado

PhD student

- F. Feixas
- S. Osuna


MCIU Proyectos I+D. Retos.

Project: Aceleración de los procesos (bio)moleculares de reconocimiento y ensamblaje molecular con métodos computacionales
Researcher: Dr. Ferran Feixas
Reference: RTI2018-101032-J-I00
Funding: 153,791 €
Period: 01/10/2019 – 30/09/2022

RES Projects

Grant: CSCS National Call
Project ID: ACCEL-CoV-2: Accelerating the exploration of molecular and dynamical SARS-CoV-2/hACE2 recognition and inhibition mechanisms
Researcher: Dr. Ferran Feixas, Dr. Marc Garcia-Borràs
Reference: COVID19-27
Assigned Hours: 5600 GPU node calculations
Period: 04/2020-07/2020

Other projects.

Project: Fundació Institut Jaume Vicens Vives
Researcher: Dr. Ferran Feixas
Funding: 12.400 €/per year
Period: 09/2019 – 06/2023


Dynamic reconstruction of fullerene encapsulation into an adaptable supramolecular nanocapsule

The dynamic adaptability of a supramolecular tetragonal prismatic nanocapsule in the selective separation

Accelerated molecular dynamics simulations on SARS-CoV-2 (Accel-CoV-2)

A team of researchers from IQCC has been awarded computational time at the

IQCC reaches milestone of h=100

The IQCC was created in 1993 (as IQC, focusing only on computational chemistry),