Prof. Vicent Moliner
email: moliner@uji.es


Full Professor in Physical Chemistry since 2009.
Degree in chemistry from the University of Valencia (1988). Doctor in Chemistry from the University Jaume I, 1993, under the supervision of Juan Andrés. R & D Technician in FERRO ENAMEL Spain (1990-1992). Appointed by Jaume I University as Assistant Professor of Faculty, 1994. After early stays with Orlando Tapia (Uppsala) and Jiri Krechl (Prague), post-doc as Official Researcher at the University of Bath (1996-1997) with Ian Williams. Other shorter stays at the Institute de Biologie Structurale, Grenoble (France) in the group of M. Field; Universidad Federal de Sao Carlos (Brazil) in the group of E. Longo; Universidade Federal do Pará, (Brasil) in the group of C. N. Alves; and Universite Pierre et Marie Curie. Paris VI (France) in the group of O. Parisel. Associate Professor at University Jaume I from 1998 to 2009. Visiting professor at Lodz University of Technology during the years 2009-2010, and David Parkin visiting professor at University of Bath during 2017.




Dr. Sergio Martí
email: smarti@uji.es


Associated professor in Physical Chemistry since 2009.
Degree in Chemistry from the Universitat Jaume I (1997). Doctor in Chemistry from the Universitat Jaume I 2002) under the supervision of Prof. Iñaki Tuñón and Prof. Vicent Moliner. Several post-doctoral stays between 2002 and 2005 in University of Bath (Bath, UK) with Prof. I.H. Williams, in the Institut de Biologie Structurale Jean-Pierre Ebel (Grenoble, France) with Dr. M. Field, in the Université Henri Poincaré (Nancy, France) with Prof. M.F. Ruiz-López, and in the University of Minnesota (Minneapolis, USA) with Prof. J. Gao. His research is focused in the development of computational techniques to study of biological systems.


Dr. Raquel Castillo
email: rcastill@uji.es


Associated professor in Physical Chemistry since 2011.
Degree in Chemistry from the Universidad de Valencia (1994). Doctor in Chemistry from the Universitat Jaume I 1999) under the supervision of Prof. Juan Andrés and Prof. Vicent Moliner. Post-doctoral position in 2002 in the Universitat Autònoma de Barcelona under the supervision of Prof. Josep M. Lluch. Researcher at Universitat Jaume I from 2002 to 2011. Her research is focused in the study of enzyme reaction mechanisms and design of new inhibitors.



Dr. Maite Roca
email: mroca@uji.es

Ramon y Cajal fellow.
Maite Roca obtained her BSc (2000) and her PhD (2005) in Chemistry from Universitat Jaume I (Spain) under the supervision of Vicent Moliner and Iñaki Tuñón. In 2006 she obtained a postdoctoral fellowship of excellence by Generalitat Valenciana and started her postdoctoral research under the supervision of the Nobel Laureate in Chemistry 2013, Prof. Arieh Warshel at University of Southern California, Los Angeles (USA) where her work was focused on the relationship of the thermal stability and catalytic power of enzymes. In 2009 she obtained a Juan de la Cierva contract at Universitat de Valencia under the supervision of Iñaki Tuñón. Later she joined the Universitat Jaume I as a postdoctoral researcher and in 2013 she obtained a contract as Assistant Professor at Universitat de Valencia. Recently, she has obtained a Ramon & Cajal contract at the Universitat Jaume I and her research is mainly focused on the catalytic power of enzymes for the rational design of effective inhibitors.



Dr. Katarzyna Świderek
email: swiderek@uji.es

Juan de la Cierva-incorporation fellow.
Katarzyna Świderek studied Chemistry and obtained her BsC(2007) and PhD(2011) at the Lodz University of Technology (Poland) under supervision of by Prof. Piotr Paneth. In 2008 she stayed 3 months in the Helmholtz Centre for Environmental Research-UFZ, Department of Isotope Biogeochemistry in Leipzig (Germany) founded by AXIOM - Marie Curie Host Fellowships. In 2011, she moved to the University of Valencia (Spain) for her postdoctoral stay with the supervision of Prof. Iñaki Tuñón. 2014-2017 she was contracted in NIH project (USA) as a postdoctoral researcher at University Jaume I under supervision of Prof. Vicent Moliner. In 2017 she spent 6 months in the group of Prof. Ian H. Williams at University of Bath (UK). Recently, she obtained a JdC-incorporation contract from Spanish Ministerio de Economía y Competitividad at University Jaume I.

Ph.D. and M.Sc. STUDENTS:



M.Sc. Manuel Delgado

Manuel Delgado obtained his Bachellor studies (2010) in Chemistry from University Jaume I of Castellón, and his Master studies (2012) in Nanoscience and Molecular Nanotechnology from University of Valencia. Now, he is a PhD student focused on theoretical and computational Chemistry under the supervision of Vicent Moliner and Iñaki Tuñón. His PhD is involved in the QM/MM methodology development and its application in enzymatic catalysis




M.Sc. Miquel Àngel Galmés

Miquel Àngel Galmés obtained his BsC (2013) in Biotechnology from European University of Madrid and his Master in Bioengineering (2015) from “Institut Químic de Sarrià”. Now he is doing a master in Theoretical Chemistry and Computational Modeling at University Jaume I. He is a PhD student focused on the theoretical and experimental study of enzymatic promiscuity under the supervision of Prof. Vicent Moliner and  Dr. Eduardo García-Junceda from from Instituto de Química Orgánica General. CSIC. Madrid.




M.Sc. Natalia Serrano Aparicio

Degree in Chemistry (2015) from the University of Zaragoza and European Master in Theoretical Chemistry and Computational Modelling (2017) from the University Jaume I. Her European PhD is focused on QM/MM theoretical study of threonine proteases and self-cleaving ribozymes, working under the supervision of Professor Vicent Moliner and Dr Katarzyna Świderek.




M.Sc. Daria De Raffele

Daria De Raffele obtained her BsC(2012) in Chemistry and her Master Degree (2015) in Physical Chemistry and Inorganic from Universita' della Calabria (Italy) under the supervision of prof. Nino Russo and prof. Carlo Adamo. Her European PhD is focused on the QM/MM theoretical study of enzyme promistuity under the supervision of Professor Vicent Moliner and Dr. Sergio Martí.


  PAST MEMBERS


Dr. Conchín Meliá Fortuño

2009 - 2017  Conchín Meliá Fortuño obtained her BsC(2009) and her European Msc (2011) in Theoretical Chemistry and Computational Modelling from University Jaume I under the supervision of Prof. Vicente Moliner and Dr. Silvia Ferrer. Her European PhD is focused on the QM/MM theoretical study of hydrolysis of antibiotics by Metallo-β-lactamases.


Dr. Kemel Arafet Cruz

2013 - 2017 Kemel Arafet Cruz obtained his BsC (2003) in Chemistry from the Oriente University in Cuba and his European MSc (2012) in Theoretical Chemistry and Computational Modelling from Jaume I University under the supervision of Vicent Moliner and Silvia Ferrer. His European PhD is focused on QM/MM theoretical study of cysteine protease inhibition mechanism.


Dr. Isabel Bordes

2010 - 2017 Degree in Chemistry (2009) and European Master in Theoretical Chemistry and Computational Modelling (2012) from the University Jaume I. Her European PhD is focused on the catalytic activity of protein kinases, specifically dihydroxyacetone kinases, using QM/MM potentials. She is developing this research work under the supervision of Prof. Vicent Moliner and Dr. Raquel Castillo.


Dr. Ignacio Viciano

2008 - 2016 Ignacio Viciano Gonzalo obtained his BsC(2008) and his European MSc(2011) in Theoretical Chemistry and Computational Modelling from University Jaume I under the supervision of Dr. Sergio Martí and Dr. Raquel Castillo. His European PhD is focused on the QM/MM theoretical study of the Cytochrome P450 aromatase (CYP19A1) inhibition mechanism, and its implications for breast cancer disease.


Dr.Silvia Ferrer

2000 - 2016 Silvia Ferrer obtained her BsC(2000) from Universitat Jaume I and her European PhD(2006) in chemistry under the supervision of Vicent Moliner and Iñaki Tuñón. In 2006, she moved to the University of Strasbourg (France), to her postdoctoral research under the supervision of Prof. Annick Dejaeguere where her work was focused on the relationship of the thermal stability and the catalytic power of enzymes. In 2009, she moved back to Univertat Jaume I with different postdoc contrats.


Dr. Javier Ruiz Pernia

2009 - 2016 José Javier Ruiz-Pernia obtained his BsC(2002) and his European PhD(2007) in chemistry from Universitat of Valencia under the supervision of professor Iñaki Tuñón. His PhD was involved in the QM/MM methodology development and its application in proton transfers and addition reactions in enzymes. In 2007, he moved to the University of Bath,  to his postdoctoral research under the supervision of Prof. Ian H Williams. He obtained a Juan de la Cierva contract and joined to professor Vicent Moliner’s Theoretical Chemistry group in the Universitat Jaume I of Castellón. 



Dr. Natacha Gillet

2011 - 2014 Natacha Gillet obtained her Bachelor’s degree in Chemistry (2009) and her Master degree in Molecular Chemistry (2011) from the Ecole Normale Supérieure (Paris) and the University Pierre et Marie Curie (Paris 6). She is currently doing her PhD between the University Paris Sud University Jaume I of Castellón under the supervision of Isabelle Demachy and Vicent Moliner. Her work focuses on electron transfers in some enzymes and on the mechanism of flavocytochrome b2.


Dr. Jeronimo Lameira

2006 - 2008 Jeronimo Lameira, associated professor at UFPA since 2016 took his degree (2004) and his PhD (2008) in Chemistry at the Universidade Federal do Pará (UFPA), Belém (BR) under supervision of the Cláudio Nahum and Vicent Moliner. He worked as visiting researcher (2007-2008) at the Universitat Jaume I. His PhD study was devoted to the computational study of the Inhibition and molecular mechanism of Human O-GlcNAcase. In 2008, he joined the Universidade Federal do Pará as Assistant Professor. In 2012, he obtained a postdoctoral fellowship from Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and started his postdoctoral research under the supervision of the Prof. Arieh Warshel (Nobel Laureate in Chemistry 2013) at the University of Southern California, Los Angeles (USA), where he worked with reference potential approach (paradynamics) and methyl transfer mechanism in biological systems. His research focuses is on the computational study of enzymatic catalysis and inhibition.


Dr. Aurélien de la Lande

 

2004 - 2007 Aurélien de la Lande was graduated in 2003 from ESCOM, a school of higher education in specialized in chemistry and obtained is Master degree in 2004 from University Pierre et Marie Curie (UPMC, Paris, France). He then prepared a PhD under the joint supervision of Prof. Moliner (UJI, Castello) and Dr. Parisel (University Pierre et Marie Curie, Paris) on the theoretical and computation modeling of non-coupled copper enzymes. Between 2007 and 2009 he moved to the group of Prof. Salahub at the University of Calgary (Canada) where he worked on the modeling of RNA polymerases and on the development of constrained Density Functional Theory. In 2009 he was hired as permanent researcher by the French national center for scientific research (CNRS) at University Paris Sud (Orsay). Since then, his research has focused essentially on combined methodological developments and applications of computational approaches to better understand redox processes in complex biosystems. More recently he has been working on first principles simulations of radiation damages to biomolecules.
Visit his group website: 
http://hebergement.u-psud.fr/delalandecnrs/