StopProt Project Team Leader
Kasia studied Chemistry and obtained her Master (2007) and PhD (2011) degrees in Physical Chemistry at the Lodz University of Technology (Poland), under the supervision of Prof. P. Paneth. During 2007 she was working in a crystallographic laboratory in the Institute of Technical Biochemistry at same University and in 2008 she stayed 3 months in the Helmholtz Centre for Environmental Research-UFZ in Leipzig (Germany) funded by an AXIOM - Marie Curie Host Fellowship. In 2011, she moved to the University of Valencia (Spain) for her first postdoctoral stay under the supervision of Professor I. Tuñón, until the end of 2014. In 2015 she obtained a 3-year contract in an NIH project (National Institute of Health, USA) as a postdoctoral researcher at University Jaume I (UJI, Spain) under supervision of Professors V. Moliner (UJI) and A. Kohen (University of Iowa, USA). At the same time, she became principal investigator (PI) of a “Iuventus Plus” project funded by the Polish Ministry of Science and Higher Education dedicated for the talented young researchers (under 35). In 2017 she spent 6 months in the laboratory of Professor I. 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. In 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.
The professional activity and the main research line of Dr. Świderek are focused on theoretical studies of reactivity present in cellular processes, from inhibition to design. In general, three closely connected areas to the mainline of interest can be distinguished in her recent career path i.e. the origin of biocatalysis, inhibition and drug design, and design of biocatalysts. In particular, most of Dr Świderek’s studies are based on molecular dynamic (MD) simulations with hybrid QM/MM potentials. Obtained results of computational studies of biological catalysts can provide information to be widely exploited on pharmacological, medical and industrial areas. The investigation projects conducted by Dr Świderek involve national and international collaborators including researchers from Spain, Poland, USA, UK, Canada, and Italy.
ORCID: 0000-0002-7528-1551 Research ID: B-2851-2012
Silvia Ferrer, PhD
e-mail: sferrer@uji.es
Personal técnico de apoyo (SEJI 2020, GVA project)
Silvia obtained her BsC(2000) from Universitat Jaume I and her European PhD(2006) from Universitat de Valencia 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 Annick Dejaeguere where her work was focused on the interaction of nuclear receptors with ligands involved in diseases like diabetes type 2. In 2009, she moved back to Univertat Jaume I with several postdoc contracts studying different fields of computational chemistry like ELF in catalytic reactions or the effect of pressure in QM/MM studies with Juan Andrés. And from 2016 she was doing modelling of nanofluids (heat transfer and/or thermal storage fluids with enhanced thermal) with Enrique Julià and Sergio Martí. In 2018-2020 she has been teaching Chemistry and Physics at two high schools. In september 2020, she moved back to Universitat Jaume I to work on the present project.
ORCID: 0000-0003-4310-579 Research ID: B-7447-2013
Víctor de Sousa Batista, PhD
e-mail: vdesousa@uji.es
Postdoc researcher
Personal técnico de apoyo
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: 0000-0002-2816-0001 Research ID: JLM-8925-2023
Adrián Fernández de la Pradilla Ibáñez,
email: delaprad@uji.es
PhD student
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.
ORCID: 0000-0002-0521-4441
Carmen Ramos Vellón
Master student
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:
until 2022
Dr. 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. Katarzyna Świderek.
until 2022
Dr. Natalia Serrano Aparicio obtained her BsC in chemistry (2015) from Universidad de Zaragoza, and her MsC (2017) and PhD (2022) in Theoretical Chemistry and Computational Modelling from Universitat Jaume I under the supervision of Prof. Vicent Moliner and Dr. Katarzyna Świderek, studying the inhibition of the 20S proteasome by covalent inhibitors.
until 2019
Dr. Agnieszka Krzemińska, obtained her BsC in Nanotechnology (2012) from Lodz University of Technology, her MsC in Chemistry (2013) from Lodz University of Technology, and defended her Master Thesis (2013) from Universitat Jaume I under the supervision of Prof. Vicent Moliner and Dr. Katarzyna Świderek studying proteolysis mechanism catalyzed by HIV-1 protease. She obtained a PhD (2019) under the supervision of Dr. Katarzyna Świderek and Prof. Piotr Paneth in Theoretical Chemistry from Lodz University of Technology. Current information may be found by using ORCID: 0000-0003-3250-4193.