Maria Valentini (CRS4)
Maria Valentini is Senior Researcher at CRS4 in the Simulation & Modelling group. She holds a degree in Physics from the University of Bologna and a PhD in Plasma Physics from École Polytechnique (France). Her research activity combines high-performance computing and molecular dynamics simulations, with applications ranging from electrochemical systems and proton-conducting membranes to protein structure and dynamics. Over the years, she has worked in parallel computing, bioinformatics, and data analysis for genetic case–control studies. Her current interests focus on the structure and dynamics of proteins and advanced materials, as well as on the development of new computational methodologies and force fields.

Enrico Pieroni (CRS4)
Enrico Pieroni is a researcher at CRS4 with a background in Physics from the University of Pisa and a PhD in Biomedical Engineering. His work combines high-performance computing, computational chemistry, and biophysics. Over the years, he has developed parallel algorithms for wave propagation models and contributed to applications in geophysics, biomedicine, and molecular simulation. His research has focused on molecular dynamics, force field optimization, systems biology, and data analysis for complex biological networks. More recently, he has worked on molecular modeling of immune and inflammatory processes and on the design of nanomaterials for biomedical and agri-food applications.

Francesca Mocci (University of Cagliari)
Francesca Mocci is a university researcher in Chemical Sciences at the University of Cagliari, where she works in the Department of Chemical and Geological Sciences. She holds a degree and a PhD in Chemistry from the University of Cagliari and has been a faculty member since 2006. Her research focuses on computational and theoretical chemistry, particularly on molecular modelling and simulation of (bio)organic systems, conformational preferences, and interactions with ions and ligands. She has held visiting appointments abroad and teaches courses on physical methods and computational chemistry.

Claudio Melis (University of Cagliari)
Claudio Melis is Associate Professor of Theoretical Condensed Matter Physics at the University of Cagliari. His research focuses on the computational modeling of nanoscale materials, with particular interest in thermal transport, two-dimensional materials, metal–organic frameworks, and materials for energy and neuromorphic technologies. His work combines density functional theory, classical molecular dynamics, and multiscale modeling to understand how microscopic mechanisms govern macroscopic material properties and to support the design of functional materials for sustainable technologies.

Giancarlo Cappellini (University of Cagliari)
Giancarlo Cappellini is Associate Professor of Applied Physics at the University of Cagliari. His research focuses on the electronic, optical, and transport properties of inorganic and organic materials, as well as organic and biopharmaceutical molecules. His work spans condensed matter theory, theoretical spectroscopy, and biomedical physics, and he is actively involved in teaching advanced courses in quantum theory of materials and many-body physics.

Roberto Cardia (CNR Napoli)
Roberto Cardia is a Researcher at the CNR – SPIN Institute for SuPerconductors, Innovative Materials, and Devices. His research focuses on the theoretical and computational modeling of structural, electronic, vibrational, optical, and magnetic properties of bulk and two-dimensional solid-state materials using first-principles approaches, primarily density-functional theory. He investigates phenomena arising from the interplay of spin–orbit coupling, structural asymmetry, and symmetry breaking in van der Waals multilayer systems, including Rashba effects, spin textures, topological phases, multiferroicity, and altermagnetism. His previous work also includes electronic-structure studies of low-dimensional systems, transition-metal oxides for energy applications, and computational investigations in biophysics and organic materials.

Gareth Tribello (Queen’s University Belfast)
Gareth Tribello is Senior Lecturer in Atomistic Simulation at Queen’s University Belfast and one of the lead developers of the PLUMED plugin for molecular dynamics. His research focuses on the development and application of computational methods for simulating rare events such as nucleation and self-assembly, with particular emphasis on enhanced sampling techniques.

Valerio Rizzi (University of Geneva)
Valerio Rizzi is a researcher at the University of Geneva specializing in advanced molecular dynamics methods. His work focuses on the development of collective variables and enhanced sampling techniques, including OPES and OneOPES, to improve the robustness and transferability of free energy calculations in complex multidimensional systems. His research ranges from protein folding to absolute binding free energy calculations in host–guest and protein–ligand systems.

Dario Estrin (University of Buenos Aires)
Darío Estrin is Full Professor of Chemistry at the University of Buenos Aires. His research focuses on the development and application of multiscale quantum–classical (QM/MM) methods to study reactive processes and spectroscopy in complex environments. He has held postdoctoral positions in the United States and Italy and has been affiliated with international research institutions.

Santiago Di Lella (University of Buenos Aires)
Santiago Di Lella is a researcher at the University of Buenos Aires and a member of the Argentine National Research Council (CONICET). His research focuses on biomolecular recognition and interactions studied through molecular dynamics simulations and complementary experimental biophysics approaches. He is also actively involved in teaching Chemistry at the University of Buenos Aires.

Petra Kührová (Palacký University, Olomouc)
Petra Kührová is a researcher at the Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc. Her research focuses on nucleic acids and their complexes, combining classical molecular dynamics simulations with enhanced sampling approaches to investigate conformational dynamics and folding. She also contributes to the development and refinement of nucleic acid force fields.

Leticia González (University of Vienna)
Leticia González is Full Professor of Theoretical Chemistry and Vice Head of the Institute of Theoretical Chemistry at the University of Vienna. Her research focuses on highly accurate electronic structure methods and molecular reaction dynamics, integrating both approaches to understand chemical processes and structure–function relationships in molecules, biological systems, and materials. She earned her PhD in Chemistry from the Universidad Autónoma de Madrid and held academic positions in Berlin and Jena before joining the University of Vienna. She is a member of the Austrian Academy of Sciences and recipient of several international awards for her contributions to theoretical chemistry.

Markus Oppel (University of Vienna)
Markus Oppel is Senior Scientist at the Institute of Theoretical Chemistry, University of Vienna, where he works at the intersection of computational chemistry and high-performance computing. His research focuses on quantum dynamics, laser control of chemical reactions, and the application of high-performance and quantum computing methods to simulate chemical processes. He holds a PhD in Theoretical Chemistry from Freie Universität Berlin and has been part of the University of Vienna team since 2011, contributing to advanced simulations of molecular systems and the development of computational tools in theoretical chemistry.

Lu Zhong Yuan (Jilin University)
Zhong-Yuan Lu received his Ph. D in physical chemistry from Jilin University under the supervision of Professor Ze-Sheng Li in 1999. Then he joined the group of Professor Reinhard Hentschke at Wuppertal University, Germany, as a postdoc researcher and stayed there till 2003. After that he returned to the Institute of Theoretical Chemistry, Jilin University, as an associate professor. From 2005 till now, Dr. Lu has been a full professor in Jilin University. Now he is in the faculty of the State Key Laboratory of Supramolecular Structure and Materials in Jilin University, as an honored Tang Au-Chin Distinguished Professor.

Aatto Laaksonen (Petru Poni Institute of Macromolecular Chemistry, Romania)
Aatto Ilmari Laaksonen is Professor Emeritus of Physical Chemistry at Stockholm University and holds affiliations with the Petru Poni Institute of Macromolecular Chemistry (Romanian Academy) and other international research institutions. His research spans multiscale modelling in materials and biosciences, with a long-standing focus on computational chemistry, molecular simulation, and physical chemistry methodologies. He has led research projects on ionic liquids, polymers, and complex systems, and has extensive experience in high-performance computing, international collaboration, and academic supervision.

Paola Fossa (University of Genoa)
Paola Fossa is Full Professor of Medicinal Chemistry at the University of Genoa. Her research focuses on drug design and drug discovery, with particular emphasis on GPCRs, including adenosine, serotonin, and cannabinoid receptors. She is particularly interested in developing new therapeutic strategies for rare diseases such as cystic fibrosis, as well as theranostic agents and anticancer drugs.