Iñaki Tuñón

www.uv.es/tunon
email: ignacio.tunon[at]uv.es
Scholar Profile

Iñaki Tuñón studied Chemistry in the University of Valencia. His PhD (1993) was devoted to the development and application of continuum models and was supervised by Estanislao Silla. His post-doctoral stay was in Nancy, working with Profs J. L. Rivail and M. F. Ruiz-López on DFT/MM Molecular Dynamics simulations. After the post-doc he returned to the Department of Physical Chemistry in Valencia where he got a permanent position in 2000. He currently leads the research unit on modeling of chemical reactions in biological environments. He has been invited professor at the Université de Nancy and at the École Normale Supérieure (Paris).

J. Javier Ruiz-Pernía

email:j.javier.ruiz[at]uv.es
ORCID

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, Somerset (UK) to his postdoctoral research under the supervision of Prof. Ian H Williams where his work was focused on the kinetic isotope effects averaging in organic and enzymatic reactions by means of QM/MM methods simulations. In 2010, he joined a Juan de la Cierva contract at Universitat Jaume I of Castellón (biocomp group) where he studied the effects of the hydrostatic pressure in the mechanism properties and the environment global role in the advance of the chemical processes. In 2014, he joined a postdoctoral position in Universidade do Sao Carlos (UFsCAR, Brazil) in professor Elson Longo’s group where he developed an application of QM/MM methods for nanomaterials synthesis. In 2016, he joined a national project for young researches in UJI (biocomp group). Since 2017, he is working as Lecturer in Universitat de Valencia into professor Tuñon’s group.

Lourdes Gracia

email: lourdes.gracia[at]uv.es

Assistant professor - Universidad de Valencia (2017). LOURDES GRACIA is Assistant Professor of Physical Chemistry at the Universiy of Valence. She received her Ph.D. in Physical Chemistry at the University Jaume I of Castellón (Spain), under the supervision of Prof. J. Andrés and A. Beltrán in 2005. Her research is in the field of theoretical and computational chemistry, particularly the study of optical properties and mechanisms of nucleation and growth processes of metal filaments in perovskite (ABO3), scheelite (ABO4), A2O3, A2BO4 and A3BO4 compounds based materials. In addition, theoretical studies of pressure-induced phase transitions in these compounds.

Kirill Zinovjev

email:email:ziki[at]uv.es
GitHub

Kirill Zinovjev obtained his BSc in chemistry in the Riga Technical University (Latvia) and Msc in Theoretical Chemistry and Computational Modelling in University of Valencia under the supervision of Iñaki Tuñón. His current job focuses on the development of computational methods for studies of complex chemical reactions in condensed phase. Particularly, he works on the application of path-optimization and transition-state-otimization techniques to enzymatic catalysis.

Carlos A. Ramos-Guzmán

www.carlosramosg.com
email: aramosguzmanc[at]gmail.com
ORCID

Carlos obtained his BSc in Chemistry at the "Universidad Nacional de Colombia" and his Msc in Chemistry at the "Universidad de los Andes" (Colombia). As undergraduate student he developed a huge interest in phytochemical procedures to find actives compounds against certains biological activities. But was only during his master studies that he fall in love with computational chemistry. Mainly because molecular docking allowed him to explore the activity of a large number of molecules against different targets and molecular dynamics helped him understand the behavior of these enzyme complexes. His works has been focused mainly to understand the inflammation processes related to Alzheimer’s disease as well as in the study of the reactivity of the principal protease of the SARS-CoV-2. Now he is studying the reaction mechanism of cysteine proteases related to Alzheimer’s disease and Covid-19 using QM/MM methodologies.

Milorad Andelkovic

email: milorad.andelkovic[at]uv.es
ORCID

Milorad obtained his BSc in Physical Chemistry at the University of Belgrade (Serbia) in 2019, with a special recognition from the Serbian Chemical Society for outstanding success. He then pursued a two-year master's programme in Theoretical Chemistry and Computational Modelling at the University of Valencia, under the supervision of Prof. Iñaki Tuñón and Prof. José Javier Ruiz Pernía. His MSc thesis was awarded as the best thesis by the Territorial section of Valencia of the Royal Spanish Society of Chemistry (RSEQ). He started his PhD studies in Theoretical Chemistry and Computational Modelling at the University of Valencia in 2021, with the support of the "la Caixa" INPhINIT Retaining Fellowship. His PhD thesis employs different methods of computational chemistry to study the reactivity of various types of L-asparaginases, drugs used in the treatment of acute lymphoblastic leukemia, with the main aim of improving the actual therapy and reducing secondary effects.

Adrian García

email: adrian.garcia-martinez[at]uv.es

Adrián graduated in Chemistry in June 2020 at the University of Murcia. His interest in theoretical chemistry led him to enroll in the Theoretical Chemistry and Computational Modelling Master, which he completed in July 2022 at the University of Valencia. There he stayed and his current work focus on understanding the relation of chemical reactions and conformational changes in biological motors through molecular dynamics simulations and free energy methods.

Johanna Schillings

email:johanna.schillings@rwth-aachen.de

Johanna is a captivating member of our research group, driven by an unwavering passion for scientific exploration. Alongside her academic pursuits in chemistry at the RWTH Aachen University, she unveils her extraordinary talent as a gifted violinist, finding harmony between art and science. An avid triathlete, she embraces a disciplined and active lifestyle that fosters determination and resilience in her research endeavors. Beyond her exceptional abilities, Johanna's infectious happiness uplifts everyone around her, creating a supportive and joyful atmosphere within the group. Currently pursuing her Master's thesis at the RWTH Aachen University, she has delved into the reaction mechanisms of SARS-CoV-2 antivirals under the guidance of Professor Iñaki Tuñón. Johanna's multifaceted nature and dedication to making a positive impact make her an invaluable asset to our team.

Maite Roca

www.uv.es/materomo
email: m.teresa.roca[at]uv.es

Maite Roca obtained her BsC(2000) and her European PhD(2005) in chemistry from Universitat Jaume I under the supervision of Vicent Moliner and Iñaki Tuñón. Her PhD was involved in the application of the hybrid QM/MM approach to the theoretical study of the mechanism of the reaction catalyzed by the enzyme COMT. In 2006, she moved to the University of Southern California, Los Angeles (USA) to her postdoctoral research with the supervision of Prof. Arieh Warshel where her work was focused on the relationship of the thermal stability and the catalytic power of enzymes. Later she obtained a Juan de la Cierva contract at Universitat de Valencia and in 2012 she was contracted as researcher at Universitat Jaume I. Nowadays she has a tenure track position at Universitat de Valencia where she is studying the mechanism of DNA Methyltransferases and the role that dynamic effects play in enzyme catalysis.

Juan Luis Pascual-Ahuir

email: juan.l.pascual[at]uv.es

Profesor Titular de la Universidad de Valencia (1994). Licenciado en Ciencias Químicas por la Universidad de Valencia (1981). Doctor en Ciencias Químicas por la Universidad de Valencia (1988).

Rafa García

email:rafael.garcia-meseguer[at]uv.es

Rafa García Meseguer studied chemistry in the University of Valencia (Spain). Currently he is a PhD student at the University of Valencia on the theoretical chemistry and computational modelling field. His research is focused on the development of new solvent coordinates for the study of enzymatic catalysis.

Juan Aranda

email:juan.aranda[at]uv.es

Juan Aranda is a biped and sometimes rational human being that was born in Albacete in 1985. Besides eating and breathing oxygen with relativelly frecuence, performs a PhD on theoretical chemistry and molecular modelling. He is interested mainly, but not only, in unraveling and understanding enzyme catalysis and the quantum mechanical methodology, his main field know is focused on the chemicals processes involved in cancer developement. Very often as he sharp his pencil, whistles unrecognizable melodies that, however, seem to provide him some kind of pleasure. He has been learning and performing research in different centres and universities along Europe as: Universidade de Porto, University of Groningen, University of Leuven, National Hellenic Research Foundation and Universidad de Barcelona.

Katarzyna Świderek

ResearchGate
email: kasiaswiderek[at]hotmail.com

Katarzyna Świderek studied Chemistry at the Technical University of Lodz. The subject of her PhD studies (2011), supervised by professor Piotr Paneth from Insitute of Applied Radiation Chemistry was based on theoretical studies on isotope effects on binding ligands to the active site of lactate dehydrogenase. In 2008 she stayed 3 months in the Helmholtz Centre for Environmental Research-UFZ, Department of Isotope Biogeochemistry in Leipzig in Germany founded by AXIOM - Marie Curie Host Fellowships. Recently she has been contracted as a researcher at University of Valencia under supervision of professor Iñaki Tuñón.

Manuel Delgado

email: manuel.delgado[at]uv.es

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 Vicente Moliner and Iñaki Tuñón. His PhD is involved in the QM/MM methodology development and its application in enzymatic catalysis.

María Sanchez

email: Maria.Sanchez-Tarin[at]uv.es

Maria Sanchez studied chemistry at the University of Valencia, and she did her final-year project about DNA methylation enzymatic catalysts. Now, she is studying the second year of the TCCM master and doing her master thesis about enzymatic evolution.

Sanja Zivanovic

email: sanzi[at]alumni.uv.es

Sanja Zivanovic finished her Bachelor studies of Chemistry at the University of Novi Sad in Serbia, where she has acquired comprehensive knowledge and practice in areas of organic, inorganic, analytical and biochemistry. Now, she has great opportunity, like an Erasmus Mundus student, to focus her education to theoretical chemistry and computational modeling at the University of Valencia. The Iñaki Tuñón group is the perfect place for starting point of her direct exploration.

Violeta López

email: violeta.lopez[at]uv.es

Violeta López studied Chemistry at the University of Valencia. Her PhD was supervised by professors Iñaki Tuñón and Vicente Moliner and was focused on the theoretical study of the catalytic promiscuity of Alkaline Phosphatase superfamily. In 2009 she stayed 4 months with Prof. D.M. York of the University of Minnesota.

Violeta López

email: silvia.ferrer[at]uv.es

Silvia studied Chemistry in the University Jaume I of Castellón. She was PhD student of our group, at University of Valencia, her PhD (2006) was about the QM/MM studies of hydride transfer, and supervised by Iñaki Tuñón and Vicente Moliner. Her postdoc in Strasbourg with the biocomputiong group in the IGBMC institute was leaded by Dr. Annick Dejaegere. She is working as a Researcher at the Universitat Jaume I from the end of 2008, at QTC group.

Alex Soriano

email: alejandro.soriano[at]uv.es

José Luis Velázquez

email: josevlibera2010[at]gmail.com

Graduated in Radiochemistry in July 2012 from INSTEC (Havana, Cuba), José Luís worked as a professor at the University of Las Tunas (Cuba) between September 2012 and April 2016. He obtained a Master's degree in Bioinformatics and Computational Biology in April 2015 at the Universidad de Central "Martha Abreu" de Las Villas, Cuba. In April 2016, he started his Ph.D. in Applied Sciences at the University of Talca, Chile, obtaining the degree of Doctor in July 2020. He likes to program and, in a general way, Computer Science. Currently, he is one of the developers of the LigRMSD server (https://ligrmsd.appsbio.utalca.cl) and future versions of the tool. He has a deep love for science, and as a professional, he has focused on the study, simulation, and data analysis related to chemical and biological systems.
As a hobby, he likes aquatics, cooking, listening to rock music, running, and playing soccer.

Anna Pabis

email: pabis_anna[at]yahoo.com

Anna Pabis obtained her MSc in chemistry from Lodz University of Technology, Poland, in 2009. Currently, she is a PhD student at LUT, working on her thesis under the supervision of prof. Piotr Paneth (www.lies.p.lodz.pl). Her scientific interests focus on the application of QM and QM/MM methods in studying enzymatic reactions. In 2011 she spent 8 months doing her research with Prof. Darrin M. York's group at Rutgers University, USA. She visited Valencia in September 2012 to learn FEP scheme for obtaining free-energy reaction profiles from QM/MM simulations.