Coordinador y expositores confirmados Symposium 9 Reunión Anual 2019

Coordinador y expositores confirmados Symposium 9 Reunión Anual 2019

Chair: Jans Alzate, Universidad de Talca.

Jans Alzate-Morales is Associate Professor at Department of Bioinformatics, Faculty of Engineering, Universidad de Talca (Chile). He performed his undergraduate studies, in Pharmaceutical Chemistry, at the University of Antioquia, Colombia (1995-2001). Afterward, his doctoral studies in chemistry were conducted at the University of Chile, Chile (2002-2006), funded by a fellowship from the German Government granted through DAAD (Deutscher Akademischer Austausch Dienst). The topic of his thesis was focused on the computational study of protein-ligand interactions in the CDK2/Cyclin system, which is directly related to cancer disease. During his Ph.D., he spent six months doing research in the group “Efectos del Medio”, Faculty of Physical Chemistry of the University of Valencia (Spain) and in the Department of Theory of Fritz Haber Institute of the Max Planck Society, Berlin (Germany ).

In 2007, he was inserted in the Center for Bioinformatics and Molecular Simulation (CBSM), to continue his postdoctoral studies with a scholarship for Academy Insertion granted by the Chilean Government through PBCT (Bicentennial Program of Science and Technology). In 2010 he was hired as a lecturer and in 2012 obtained a permanent position as Assistant Professor attached to CBSM, Faculty of Engineering, University of Talca.

The main area of his research is focused on understanding the subtle phenomena that occur at the molecular level in the interaction protein-drug, protein-substrate recognition, and enzymatic catalysis. To do so, he uses several computational tools such as molecular docking, molecular dynamics, free binding energy methods, quantum chemistry methods and hybrid QM / MM, among others.

Dr. Alzate-Morales has published 42 peer reviewed articles and has supervised 5 Ph.D. thesis. He has co-organized two scientific international meetings (iCBSM 2015 and iCBSM 2017) and collaborated in the scientific or organizing committees of some more.

Web page: http://doctorado.cbsm.cl and http://cbsm.utalca.cl E-mail: jalzate@utalca.cl or jalzatemorales@gmail.com


Iñaki Tuñón is full Professor of Physical Chemistry at Univesidad de Valencia (Spain) and is leading a research group on the modelization of biochemical reactivity since the 90’s. He developed one of the first QM/MM Molecular Dynamics codes during his postdoct at the Université de Nancy (France) in 1994. Then he became interested in modeling of enzymatic reactivity. Since then the group leaded by Prof. Tuñón has developed methodology for QM/MM simulations and free energy calculations and applied these methodological developments to several problems ranging from enzymatic reaction mechanisms, inhibition process, role of protein dynamics or rational design of biocatalysts. This group is a reference in the field as reflected in the more than 180 publications, many of them in leading journals (30 in J. Am. Chem. Soc., 4 en Angewandte Chimie, 1 in Nature Chemistry, 2 in Proc. Nat. Acad. of Sci. USA, 2 in Chem. Sci., 2 in Wires and 2 in Chem. Soc. Rev.). Prof. Tuñón has given more than 50 invited talks in international meetings, has supervised 10 PhD thesis and has been nominated as visiting Professor at the Université de Lorraine and Ecole Normale Superieure (both in France). He has organized a scientific international meeting (Isotopes 2007) and collaborated in the scientific or organizing committees of four more. He also edited a book of the Royal Society of Chemistry devoted to ‘Simulating Enzymatic Reactivity’.

Web page www.uv.es/efme E-mail: Ignacio.tunon@uv.es


Kirill Zinovjev is a postdoctoral research associate in the School of Biochemistry at University of Bristol (United Kingdom). He started his career graduating in 2010 with a bachelor of natural sciences in Chemistry at Riga Technical University (Latvia). He then moved to Universidad de Valencia (Spain) where he obtained masters and doctoral degrees in Theoretical Chemistry and Computational Modelling. The focus of his doctoral research was on development and implementation of novel free energy calculation techniques for complex processes in condensed phases, with particular focus on enzymatic reactivity. Dr. Zinovjev has published in leading scientific journals, including JACS, PNAS, WIREs and ACS Catalysis among others. His current research interests cover computational enzyme redesign, description of nuclear quantum effects in chemical reactions and application of machine learning techniques to molecular energy landscapes.

E-mail: kirill.zinovjev@bristol.ac.uk


Darío Estrin started his career in Chemistry at the University of Buenos Aires graduating in 1986. He got a PhD in Chemistry at the University of La Plata, Argentina. He was a postdoctoral fellow at Ohio State University (1989-1991) and Center of Advanced Studies and Research of Sardinia, Italy (1992-1994). He returned to Argentina in 1994, and is presently Research Staff of the National Research Council of Argentina (CONICET) and full professor of the University of Buenos Aires. He is the head of the Molecular Modeling Group at the Institute of Materials, Environment and Energy (INQUIMAE). He has a wide experience in development and validation of computer simulation techniques of biomolecules, in particular, classical atomistic and multi scale quantum-classical (QM-MM) techniques applied to investigate chemical reactivity in complex environments, such as solutions, metallo proteins and redox biochemistry. In these fields, he has published about 190 papers in international leading journals, such as PNAS, JACS, and Chemical Reviews, among others.


Vicent Moliner is Full Professor of Physical Chemistry and leader of the Biocomp group at University Jaume I (Spain). After BsC in Chemistry at University of Valencia and his PhD at University Jaume I, he did a post-doctoral stay at the University of Bath. During this time, he was introduced into the hybrid QM/MM methodology. At present, the interest of Prof. Moliner focuses on the development of QM/MM methods and its applications to study enzyme catalyzed reactions, the computational design of biocatalysts and enzymatic inhibitors. He has published 1 book, 8 book chapters and 190 articles in research journals, including 1 Nature Chemistry, 1 Nature Commun. 28 J. Am. Chem. Soc., 3 Proc. Nat. Acad. Sci. USA, 6 Angew. Chem., 2 Chem. Soc. Rev. 1 Chem. Sci. 10 ACS Catal. V. Moliner has co-organized three international congresses (Isotopes 2007, TrEnCa 2018, Benicassim, and CECAM 2014, Paris). He has been invited to give conferences in numerous international congresses and national and international research centers. He has co-supervised 12 doctoral theses and is co-directing 4. He has been Visiting Professor at Technical University of Lodz (Poland) and awarded as David Parkin Visiting Professor at the University of Bath (United Kingdom). Prof. Moliner is Fellow of the British Royal Society of Chemistry and has received the Excellence Award in Chemistry in 2019 by the Spanish Royal Society of Chemistry.

E-mail: moliner@uji.es Web page: www.biocomp.uji.es