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.
Team leader (2009)
Field of research
Molecular Modeling applied to Biotechnology.
Background
Physical Chemistry and Structural Bioinformatics
Group Leader since 1990
Field of research
Computational modeling of organometallic reactivity and homogeneous catalysis.
Background
Chemistry
PhD Student (2017-2022)
Field of research
Computational exploration of the chemical space in biomolecular systems.
Background
Informatics
PhD Student (2019-)
Field of research
MM and QM techniques applied to modeling metaloenzymes.
Background
Biochemistry
PhD Student (2019-)
Field of research
Molecular modeling of metalopeptides with QM/MM methods.
Background
Biomedical Sciences
PhD Student (2019-)
Field of research
Supra-Bio-Catalysis and design of Artificial Metalloenzymes.
Background
Biochemistry
PhD Student (2019-)
Field of research
Design of Artificial Metalloenzymes.
Background
Double degree in Physics and Chemistry
PhD Student (2021-)
Field of research
Molecular modeling of metalopeptides with QM/MM methods.
Background
Chemistry
PhD Student (2022-)
Field of research
Supra-Bio-Catalysis and design of Artificial Metalloenzymes.
Background
Biochemistry
Undergrad Student
Field of research
Development of software for molecular docking
Background
Double degree in Physics and Chemistry
Undergrad Student
Field of research
Molecular modelling of metallopeotides with QM/MM
Background
Double degree in Physics and Chemistry
PhD Student (2022)
Field of research
Application of Machine Learning to Biochemistry.
Background
BSc in Biotechnology, MSc in Bioinformatics
PhD Student (2017-2022)
Field of research
Molecular modeling of transition metal systems with QM/MM methods.
Background
Chemistry
PostDoc Researcher (PhD 2016-2019)
Field of research
Spectroscopy-integrated computational modeling of metallodrugs & metalloenzymes. Organometallic reactivity and homogeneous catalysis.
Background
Chemistry
Current working place
ICIQ
PhD Visitor (2018-2020)
Field of research
Regulation of the human disaggregase system, which is key for the prevention of neurodegenerative diseases.
Background
Biochemistry and Molecular Biology
PhD Visitor (2017-2019)
Field of research
Characterization of Cantareus aspersum metallothioneins and study of their interaction with hemocyanin functional units.
Background
Biotechnology
PhD Visitor (2019-2020)
Field of research
Molecular modeling of metal complexes with QM/MM methods.
Background
Chemistry
Master Thesis (2019)
Field of research
Computer aided design of Artificial Metalloenzymes.
Background
Chemistry
Current working place
University of Gröningen
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
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
Master Thesis (2016)
Background
Biochemistry
Current working place
CRG
PhD Student
Field of research
Computational Study of Artificial Metalloenzymes.
Background
Biotechnology
PhD Student
Field of research
Prediction of the interactions of metalloligands with proteins.
Background
Chemistry
Current working place
Lead Molecular Design, S.L.
Master Student (2019-2020)
Field of research
Molecular modeling of Vitamin B12 loaded activated carbon: from binding to catalysis the degradation of Chlordecone.
Master Student (2019-2020)
Field of research
In-Silico characterization of Natural Compounds With Molecular Modelling of Aromatase.
TFG (2020)
Field of research
Implementation of Smina scoring function into GaudiMM to perform docking simulations with metalloligands.