The Team

Our Team

The InSiliChem group, led by Dr. Jean-Didier Maréchal, is focused on Molecular Modeling of Transition Metal Systems. It is located in the Unitat de Química-Física of the Universitat Autònoma de Barcelona, in Barcelona, Spain.

The InSiliChem group combines the expertise of its leaders with a constant youth income, providing the group with great vitality and constant motivation.

CURRENT MEMBERS

team-member

Dr. Jean-Didier Maréchal

Team leader (2009)

Field of research
Molecular Modeling applied to Biotechnology.

Background
Physical Chemistry and Structural Bioinformatics

team-member

Prof. Dr. Agustí Lledós

Group Leader since 1990

Field of research
Computational modeling of organometallic reactivity and homogeneous catalysis.

Background
Chemistry

team-member

Dr. Giuseppe Sciortino

PostDoc Researcher (PhD 2016-2019)

Field of research
Spectroscopy-integrated computational modeling of metallodrugs & metalloenzymes. Organometallic reactivity and homogeneous catalysis.

Background
Chemistry

team-member

Gantulga Norjmaa

PhD Student (2017-)

Field of research
Molecular modeling of transition metal systems with QM/MM methods.

Background
Chemistry

team-member

José Emilio Sánchez

PhD Student (2017-)

Field of research
Computational exploration of the chemical space in biomolecular systems.

Background
Informatics

team-member

Laura Tiessler-Sala

PhD Student (2019-)

Field of research
MM and QM techniques applied to modeling metaloenzymes.

Background
Biochemistry

team-member

Lorena Roldán Martín

PhD Student (2019-)

Field of research
Molecular modeling of metalopeptides with QM/MM methods.

Background
Biomedical Sciences

team-member

Iker Zapirain Gysling

PhD Student (2019-)

Field of research
Supra-Bio-Catalysis and design of Artificial Metalloenzymes.

Background
Biochemistry

team-member

Xavier Fernández Luengo

PhD Student (2019-)

Field of research
Design of Artificial Metalloenzymes.

Background
Double degree in Physics and Chemistry

team-member

Lorea Velasco Carneros

PhD Visitor (2018-)

Field of research
Regulation of the human disaggregase system, which is key for the prevention of neurodegenerative diseases.

Background
Biochemistry and Molecular Biology

team-member

Mario García-Risco

PhD Visitor (2017-)

Field of research
Characterization of Cantareus aspersum metallothioneins and study of their interaction with hemocyanin functional units.

Background
Biotechnology

team-member

Nor El Houda Medigue

PhD Visitor (2019-)

Field of research
Molecular modeling of metal complexes with QM/MM methods.

Background
Chemistry

team-member

Laura Martínez

Master Student (2018-)

Field of research
Molecular modeling of metalopeptides with QM/MM methods.

Background
Chemistry

team-member

Daniel Dorce

Master Student (2019-)

Field of research
Molecular modeling of Vitamin B12 loaded activated carbon: from binding to catalysis the degradation of Chlordecone.

Background
Chemistry

team-member

Israini Wiyulanda Iskandar

Master Student (2019-)

Field of research
In-Silico characterization of Natural Compounds With Molecular Modelling of Aromatase.

Background
Chemistry

team-member

Fernando Davó Miralles

TFG (2020-)

Field of research
Implementation of Smina scoring function into GaudiMM to perform docking simulations with metalloligands.

Background
Double Degree in Chemistry and Physics

FORMER MEMBERS

former-team-member

Bart Brouwer

Master Thesis (2019)

Field of research
Computer aided design of Artificial Metalloenzymes.

Background
Chemistry

Current working place
University of Groningen

former-team-member

Mercè Alemany Chavarria

Bachelor and Master Thesis (2016-2018)

Field of research
DevOps, development of automatization tools for informatic systems and processes.

Background
Biochemistry

Current working place
LaCaixa

former-team-member

Dr. Lur Alonso

PhD Student (2015-2018)

Field of research
MM, QM and QM/MM applied to modeling of Cu catalysis and metaloenzymes.

Background
Biology

Current working place
University of Groningen

former-team-member

Dr. Jaime Rodríguez-Guerra

PhD Student (2015-2018)

Field of research
Development of a novel software platform for complex molecular design written in Python.

Background
Biotechnology

Current working place
Charité Universitätsmedizin Berlin

former-team-member

Dr. Karel de Pourcq

Master Thesis (2016)

Background
Biochemistry

Current working place
CRG

former-team-member

Dr. Victor Muñoz

PhD Student

Field of research
Computational Study of Artificial Metalloenzymes.

Background
Biotechnology

former-team-member

Dr. Elisabeth Ortega-Carrasco

PhD Student

Field of research
Prediction of the interactions of metalloligands with proteins.

Background
Chemistry

Current working place
Lead Molecular Design, S.L.

Get in touch

Contact us