BioComp members 2024: 
 
Adrián Fernández de la Pradilla Ibáñez , Sergio Marti,  Silvia Ferrer, Víctor de Sousa Batista, Álvaro Serrano López de la Vieja

 Carmen Ramos Vellón, Maite Roca, Vicent Moliner, Katarzyna Świderek, Raquel Castillo,  Kemel Arafet

Prof. Vicent Moliner
email: moliner@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.

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.

Associated professor in Physical Chemistry since 2021
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). 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. In 2015 she obtained a Ramon & Cajal contract at the Universitat Jaume I. Recently, she became Associate Professor at University Jaume I and her research is mainly focused on the catalytic power of enzymes for the rational design of effective inhibitors.

StopProt Project Team Leader (Ramon y Cajal researcher)
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). In 2018 she obtained a two years Juan de la Cierva-Incorporation contract from the Spanish Ministry of Economy and Competitiveness that allowed her to be involved in the projects conducted in the BioComp group at Universitat Jaume I. Recently, (1/10/2020), she obtained a 3-years contract as a PI in a JIN project funded by the Spanish Ministry of Science, Innovation and Universities at the same University, and her research is funded by SEJI 2020 (Scientific Excellence Junior Researchers Grants) program of Valencian Regional Government and a proyect founded by UJI, in which she is also PI. Recently, she was contracted as Ramon y Cajal fellow at UJI.

Postdoctoral Position. Kemel Arafet Cruz obtained his BsC (2003) in Chemistry from the Oriente University in Cuba and his European PhD (2017) in Theoretical Chemistry and Computational Modelling from Jaume I University under the supervision of Vicent Moliner and Silvia Ferrer. During his PhD he stayed 3 months in the Dipartimento di Chimiae Tecnologie Chimiche (Università della Calabria, 2015) in the group of Prof. Dr. Nino Russo and 3 months in the Department of Chemistry and Biochemistry (University of Porto, 2016) in the group of Dr. Pedro Fernandez. In 2019 he obtained a postdoctoral contract from the Universitat Jaume I (Acción 3.2 del Pla 2018 de Promoció de la Investigació de la Universitat Jaume I) and in 2020 two years postdoctoral contract from Generalitat Valenciana (Personal investigador en fase postdoctoral, APOSTD2020). During this period, he stayed 15 months in the Dipartimento di Scienze degli Alimenti e del Farmaco (Università degli Studi di Parma, Italy) with Dr. Alessio
Lodola.

Postdoctoral Position. Victor has obtained undergraduate, master's and PhD degrees in Chemistry from São Paulo State University (UNESP) in 2017, 2019 and 2022, respectively, under the supervision of Prof. Dr. Nailton Monteiro do Nascimento Jùnior. In this period, he has contributed with the upbringing of the research group named Laboratòrio de Quìmica Medicinal, Sìntese Orgânica e Modelagem Molecular (LaQMedSOMM), located at the Institute of Chemistry in Araraquara (São Paulo, Brazil). Has experience in Medicinal Chemistry, with emphasis on Computational Chemistry, focused on docking-based comparative intermolecular contacts analysis (dbCICA) of the nicotinic acetylcholine receptors (nAChRs), as well as in organic synthesis of aromatic amides by coupling reactions. During his PhD period, he applied the dbCICA methodology to the α4β2, α3β4 and α7 nAChRs subtypes aiming to elucidate critical characteristics that favours molecular recognition and selectivity across several of their agonistic and allosteric sites, and elaborated a pharmacophore-based virtual screening protocol to find new drug candidates for said targets. Has also worked with molecular modelling studies of the human enzyme Topoisomerase IIα in projects related to anticarcinogenic effects of Pd(II) and Ni(II) complexes, with inhibitors of the Cytochrome bc1 from the species Plasmodium Falciparum aiming to treat malaria, and in collaborations with natural products chemists where he helped elucidate the chemical structure of spirocyclic lactams and curvulinic acid derivatives by DFT simulation of NMR spectra.

ORCID 

Adrián joined our group in September 2021. He obtained his Degree (2020) in Chemistry and his Master Degree (2021) in Pharmacological chemistry at Universitat Jaume I. His PhD is a combined theoretical and experimental study in partnership with Prof. Florenci V. González focused on the understanding and rational design of new cathepsin L (CatL) inhibitors. This is a lysosomal protein which can also be secreted and has a major role in inflammatory immune response, viral entry to the cell (as for SARS-CoV-2 infection) and it is overexpressed in cancerous cells. Consequently it is a very relevant target to tackle diseases related with these cell processes so Adrian's research is based on the design, synthesis, computational study of the binding and kinetics and experimental in vitro assays of novel CatL inhibitors.

Carmen obtained her degree in Chemistry (2016-2023) from University Jaume I combining her degree studies with her professional athletics career. She is now in the first year of European Master in Theoretical Chemistry and Computational Modelling from the University Jaume I and currently studying the mechanism of enzymatic degradation of PU plastics with the supervision of PI team leader Katarzyna Świderek and Prof. Vicent Moliner

  PAST MEMBERS

Dr. Santiago Movilla Núñez

2019-2023. Santiago joined our group in September 2019. Santiago obtained her BsC (2017) in Chemistry and his Master Degree (2019) in Chemical Sciences from Universidad de los Andes (Colombia) under the supervision of Prof. Dr. Gian Pietro Mscione. His expertise is in molecular modeling to investigate biological and organometallic systems. During his PhD, he is studying the cysteine protease RgpB by computational methods. This is an important pharmacological target against Alzehimer's disease and other neurodegenerative disorders. The research ranges from studying the mechanism with the wild substrate to the binding and reactivity of potential inhibitors.

Dr. Daria De Raffele

2016 - 2022 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.

Dr. Natalia Serrano Aparicio

2016 - 2022 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 was 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.

Dr. Miquel Àngel Galmés

2016 - 2022 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”. He has done a master in Theoretical Chemistry and Computational Modeling at University Jaume I. His PhD project was focused on the theoretical and experimental study of enzymatic promiscuity under the supervision of Prof. Vicent Moliner and  Dr. Katarzyna Świderek.

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.

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.  He was a working on QM/MM methodology development and its application in enzymatic catalysis under the supervision of Vicent Moliner and Iñaki Tuñón. 

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. Natal Kanaan Izquierdo

2003-2011 Natal Kanaan Izquierdo obtained his BsC (2003) and her European PhD (2010) in Chemistry from Universitat Jaume I, under the supervision of Vicent Moliner and Sergio Martí. Her PhD was focused on the study of enzymatic mechanisms using QM/MM methodology. In 2010, she moved to Canada as a postdoc in the Vancouver Prostate Centre, under the supervision of Dr. Artem Cherkasov. From 2012 to 2015 she did a second postdoc at the Freie Universität Berlin (Germany) under the supervision of Prof. Petra Imhof. She is actually a Science teacher in secondary school in Catalonia.

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/

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.