News

April 2018: Paper on Metal Cluster Electrides accepted in Chem. Eur. J. 

Ouissam’s work on Metal Cluster Electrides has been accepted in Chem. Eur. J. In this work, we analyze bonding patterns of octahedral metal clusters that present features of molecular electrides. This work was part of Ouissam El Bakouri PhD thesis.

 


 

April 2018: Paper on Epoxide Hydrolases Conformational Dynamics accepted in Chem. Eur. J. 

Our research on expoxide hydrolases has been accepted. In this work we identify relevant conformational states of EH that are relevant to explain the binding of pharmacologically relevant epoxide substrates. Check our work here: https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201801068 

 


 

March 2018: CompBioLab recognized as Emerging Research Group

Our research group CompBioLab (PIs: Sílvia Osuna and Ferran Feixas) has been recognized as Emerging Research Group (2017 SGR 1707), and with financial support! Great news from Agencia de Gestió de Ajuts Universitaris i Recerca (AGAUR).

 


 

March 2018: Talk on the application of accelerated molecular dynamics to reconstruct Substrate Binding Pathways in Epoxide Hydrolases

Talk given at “Bridging Chemistry and Biology 2018” conference, Schwarzenberg, Austria between Feb 27th – March 2nd. The title of the talk was “Complete reconstruction of substrate binding in Epoxide Hydrolases by accelerated molecular dynamics simulations

 


 

February 2018: Sílvia Escayola joins the group 

PhD student Sílvia Escayola has joined the group. She will be working on the development and application of accelerated molecular dynamics simulations of RNA – Spinach complexes in collaboration with Lluís Blancafort. Welcome!

 


 

January 2018: BSC supercomputer time awarded

We have been awarded with a total of 144Kh time at Minotauro to perform accelerated molecular dynamics simulations of expoxide hydrolase enzymes.

 


 

November 2017: Ouissam has successfully defended his PhD thesis. Congrats!

Ouissam El Bakouri has defended his PhD thesis on “Electronic structure, chemical bonding, and electron delocalization of organic and inorganic systems with three-dimensional or excited state aromaticity” (PhD supervisors: Prof. Miquel Solà, Prof. Jordi Poater, Dr. Ferran Feixas)

ouissam_tesi


 

September 2017: Collaboration with Fundació Vicens Vives extended two-more years!

The collaboration with Fundació Vicens Vives has been extended for two more years (12000€/year). This money has been used to hire PhD student Sílvia Escayola.

 

 

 

 

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