Marco De Vivo
Node Representative for Cineca
Fabio Affinito is leader of the Application Support team at Cineca. He graduated in Physics in 2003 at University of Rome “La Sapienza” with a thesis on Quantum Monte Carlo applied to the calculation of Fermi Liquid parameters for 2DEG. He got his PhD at the University of Modena and Reggio Emilia with a thesis on the multi-scale simulation of ion channels. Then, he had a postdoc scholarship for two years at SISSA in the group of Biological and Statistical Physics. From 2010 he’s working at Cineca where he supports the applications in the field of electronic structure and molecular simulations. He participates to the PRACE project and to the MaX and TREX Center of Excellence, funded by the EU.
Carlo Massimo Casciola
Node Representative for University of Pavia
Giorgio Colombo is a Full Professor of Organic Chemistry at the University of Pavia. He holds a PhD in Chemical Sciences. After one year as a visiting scientist in the laboratory of Prof. Ken Merz at the Pennsylvania State University, and a postdoc with profs. H. Berendsen and A. Mark at the University of Groningen, Giorgio Colombo joined the Institute for Molecular Recognition Chemistry, Italian National Research Council, in Milan where he founded the Computational Biochemistry Lab, which he currently heads. In 2017 he moved to the University of Pavia, where he started a new lab of computational chemistry and biology. In January 2021, he has been appointed Coordinator of the PhD School of Chemical and Pharmacological Sciences.
His research aims to explore the links between structure, conformational dynamics and molecular recognition to identify the atomistic determinants of self-organization in biochemical systems, principles of host-guest molecular recognition, and their relationships to the function and the design of new molecules with interesting properties. These objectives are pursued through a combination of existing and newly developed computational and theoretical techniques. Insights gained from these studies are used to define new principles for the design of molecular biosystems with interesting activities. The group has developed simple and efficient methods for the design of allosteric modulators of molecular chaperones, self-organizing systems, diagnostic probes and vaccine candidates from the analysis of the 3D structures of viral (or bacterial) proteins. Research is supported by a number of external national and international grants.
Node representative for University of Calabria
She is Associate Professor of General and Inorganic Chemistry at the CTC Department of University of Calabria. Since 2013, she is a member of the University Research Doctorate College Title: "TRANSLATIONAL MEDICINE".
Since 2018 Member of the Board of the Inorganic Chemistry Division of the Italian Chemical Society and since 2020 President of the Italian Chemical Society-Calabria Section.
Her research activity is focused on the theoretical study, essentially in the field of density functional theory (DFT), of the elementary mechanisms of biological processes catalyzed by metalloenzymes and biomimetics as well as of those characterizing homogeneous catalysis. Computational enzymology represents the main topic combining investigations performed both at the pure quantum mechanical level (QM) and at the hybrid level (QM/MM). Lately the study of the antioxidant activity of natural molecules gained financial support from Ministero degli affari esteri e della cooperazione internazionale (MAECI) consolidating scientific collaborations with UAM and UNAM of Mexico City.
Furthermore, her research activity also includes the application of methods based on mechanics (MM) and classical Molecular Dynamics (cMD).
Node representative for University of Naples, Federico II
Full professor of Industrial Chemistry at the Department of Chemical, Materials and Production Engineering at University of Naples Federico II (Alexander von Humboldt Fellow since 2004) where he leads a research group working on development and applications of simulation techniques to materials science oriented problems.
Prof. Milano is visiting Professor at Yamagata University (JAPAN) at Frontier Center of Organic Materials and honorary Professor at Dalian Minzu University (CHINA) at the School of Physics and Materials Engineering.
A significant part of the research work is focused on hybrid particle-field methods and their implementation to chemical detailed models. He is main developer of OCCAM a massively parallel code suitable for large-scale parallel molecular dynamics simulations for soft matter. This code is developed and utilized in several universities and research centres in Europe and Asia.
Giovanni Maria Pavan
Giovanni M. Pavan is full professor at the Department of Applied Science and Technology (DISAT) of Politecnico di Torino, Italy, where since 2019 he leads the Computational Physical Chemistry (CPC) Laboratory. He is also full professor at the University of Applied Sciences and Arts of Southern Switzerland (SUPSI) in the Department of Innovative technologies (DTI), where he is the head to the Computational Materials Science (CMS) Laboratory of the Institute for Mechanical Engineering and Materials Technology (MEMTi).
The research in his group (www.gmpavanlab.com) focuses on the combination of multiscale molecular modeling, advanced simulation approaches, and machine learning to investigate the fundamental factors controlling complex molecular systems. Fields of interest span from physics to chemistry and materials science. Examples include, among others, self-assembling systems, stimuli-responsive and adaptive supramolecular systems, auto-regulated and “living” artificial materials, emergent properties and complexity in complex molecular systems, rational molecular design, bioinspired materials, bioinspired control of chemical reactions. He is coauthor of more than 90 publications in high-impact peer-reviewed scientific journals. His research has received various awards and competitive funding from national and international institutions, including, e.g., a prestigious ERC Consolidator Grant 2018 (project acronym: DYNAPOL), a H2020 FET Open, three SNSF projects, as well as research contracts from companies.
Full professor of Condensed Matter Theory at the Department of Physical and Chemical Sciences of University of l’Aquila - Italy. He graduated cum laude in Physics at the University of Rome “La Sapienza” and obtained his PhD in Physics at the Free University of Brussels (ULB) in 1992. After a period as Post-doc in Paris LPTL Jussies and CECAM at Orsay and ENS-Lyon, he became researcher at the University of L’Aquila in 1994. He was visiting researcher at ENS-Lyon in 2001-2002, Schlumberger visiting Professor at the Department of Theoretical Chemistry, University of Cambridge (UK) in 2005 and 2007, visiting Professor at the Physics Department, University of Illinois at Urbana-Champaig (USA) in 2008, Visiting Professor at the Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore India in 2009 and Visiting scientist at the “Laboratoire de Physique et Modélisation des Milieux Condensés”, CNRS Grenoble in 2016. He benefited from an ANR research grant in the period 2016-2020 at Maision de la Simulation, CEA-Saclay France.
His research activities are in Computational Statistical Mechanics of polymers and soft matter systems and Quantum Many-Body systems. He developed the Coupled Electron-ion Monte Carlo (CEIMC) method, and ab-initio simulation method with Quantum Monte Carlo accuracy. In recent years he devoted his interests and efforts to applications of CEIMC and other QMC methods to the Physics of high pressure hydrogen both in the solid and in the fluid phase.
Node Representative for University of Bologna
Full professor of Physical Chemistry since 2001. His research is in computational and theoretical chemistry. Presently, research interests include: stochastic time series and signals; mechanical properties of living cells; the effects of electric fields on the structure and dynamics of large systems; the interactions, structure and dynamics of molecules on metal surfaces; femtosecond electron dynamics, evaluation of the force exerted by elementary molecular machines, identification of the proteins that interact with specific molecules and determine which metabolic pathways are disrupted. He has authored more than 360 papers. He has received more than 16,000 citazions for an H-index of 53 (Web of Science) and 58 (Google Scholoar). He has been head of department and a member of the Academic Senate. He was awarded tzo international prizes, namely the "Descartes Prize" and the "Gonzales-Ciamician Prize"