Marco De Vivo

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Dr. De Vivo is Director of the Molecular Modeling and Drug Discovery laboratory at the Italian Institute of Technology (IIT). He is also Director of the Italian CECAM-IT-SIMUL node of the CECAM (Centre Européen de Calcul Atomique et Moléculaire, organization, which promotes advanced computational methods for important problems in frontier areas of science and technology. The lab develops and applies computational methods to achieve an atomic-level comprehension of chemical systems, and to use this information to design potent inhibitors and nanoparticles with programmed properties as a promising starting point for drug discovery programs. His research activity is partially supported by the Italian Association for Cancer Research (AIRC). In 2017, he received the ACS COMP OpenEye Outstanding Junior Faculty Award. He is a member of the Editorial Advisory Board of scientific journals like JCIM (ACS Publications) and Chem (Cell Press), and sits in the Scientific Advisory Board of BiKi Technologies, a start-up company that provides innovative tools based on molecular dynamics for drug discovery. He is an Associate Editor of the Journal of Chemical Theory and Computation (ACS publication), which is the reference journal for the broad community of computational chemists

Fabio Affinito

Node Representative for Cineca

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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 Sapienza University of Rome
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Full professor of Fluid Mechanics at the Department of Mechanical and Aerospace Engineering at Sapienza University of Rome. He was among the promoters of the former CECAM-IT-Sapienza node, that later evolved into the present CECAM-IT-SIMUL, which he directed from its foundation until 2015. He leads a research group working on the fluid dynamics of complex flows oriented toward fundamental, numerical and experimental modeling of macroscopic flows, e.g. turbulence, microfluidics and nanofluidics. After being awarded the ERC Advanced Grant 2013 BIC, a significant part of the research work has been focused on cavitation, rare event techniques for microscopic and mesoscopic problems, bubble collapse modeling, bubble-wall interactions, bio-medical applications of cavitation.His group is presently developing a demonstrator for cavitation enhanced endothelial layer permeability based on a blood-vessel-on-chip, project started under the auspices of the ERC PoC Grant 2017, INVICTUS.

Giorgio Colombo

Node Representative for University of Pavia

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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.

Daniele Marchisio

Node Representative for Polytechnic University of Turin
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Full Professor of Chemical Engineering Department of Applied Science and Technology Institute of Chemical Engineering MuSyChEn Research group - Multiscale Modelling Team Politecnico di Torino Torino – Italy. Daniele Marchisio graduated in Chemical Engineering cum laude in 1997 at Politecnico di Torino (Torino, Italy) and obtained his PhD from the same university in 2001 defending a thesis titled: "Precipitation in turbulent fluids". The doctorate dissertation was carried out in collaboration with Iowa State University (Ames, IA, USA) and with the Laboratoires des Sciences du Genie Chimique CNRS-ENSIC (Nancy, France). From 2001 to 2003 he worked as a post-doctoral fellow at Iowa State University with Prof. Rodney Fox and until April 2004 as a visiting scientist at the Eidgenössische Technische Hochschule (Zürich, Switzerland) with Prof. Massimo Morbidelli, he then became Assistant Professor at Politecnico di Torino. Daniele Marchisio was promoted to Associate Professor in 2010 and to Full Professor in 2016. He has held visiting professorships at University College London (London, UK) from April 2007 to August 2007, in March and July 2008, CSIRO (Melbourne, Australia) from December 2012 to February 2013 and the Beijing University of Chemical Technology from 2016 to 2019. His research activity focuses on the development and experimental validation of multiscale computational models for polydisperse particulate and multiphase systems with application to precipitation and crystallization processes, formation and evolution of nanoparticles in combustion processes, bubble column and gas-liquid stirrer tank reactors, turbulent liquid-liquid dispersions and polymer processing. He is a referee for the most important international journals of his field of research, Associate Editor for the “Canadian Journal of Chemical Engineering” and member of the Editorial Board of “Energy and AI”. He is a member of the working parties on Multiphase flow and Industrial crystallization of the EFCE. He has authored 150 papers published on international journals and co-authored (with Prof. Rodney Fox) a book titled “Computational Models for Polydisperse Particulate and Multiphase Systems” (Cambridge University Press, 2013). He has been coordinator of the PhD Program in Chemical Engineering at Politecnico di Torino (2018-2019), “Consigliere” of the GRICU (2017-2019) and member of the Academic Senate of Politecnico di Torino (2019 - 2022).

Tiziana Marino

Node representative for University of Calabria

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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).

Carlo Pierleoni

Node representative for University of L’Aquila
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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. 

Olivia Pulci

Node Representative for University of Rome Tor Vergata
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University of Rome "Tor Vergata" Department of Physics, and INFN, Rome, Italy Rome, Italy . Prof. Dr. Olivia Pulci obtained her PhD in physics from Tor Vergata University in 1996. After post-doctoral works at the Friedrich Schiller Universit at, Jena, Germany, at the Ecole Polytechnique, Palaiseau, France, and at the Max Plank Institute "Fritz Haber", in Berlin, she was a Researcher at Rome Tor Vergata until 2010, when she took up her present post as Associate Professor in Physics. Her research interests include ab-initio calculations of the electronic and optical properties of low-dimensional semiconductor structures (as surfaces, novel 2D systems, nanocrystals), but also of ice, water, and of cellulose for cultural heritage preservation.

Guido Raos

Node Representative for Polytechnic University of Milan
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Dept. of Chemistry, Materials and Chemical Engineering "G. Natta" Politecnico di Milano, via L. Mancinelli 7, 20131 Milano, Italy. Guido Raos is full professor of chemistry at the Politecnico di Milano. He holds a degree in chemistry from the University of Milano and a PhD in theoretical chemistry from the University of Bristol. At the Politecnico, he has taught courses at all levels, from general chemistry for first-year students to molecular simulation and polymer physics courses at the PhD level. His research interests focus on the application of computational and molecular modeling methods to materials, with a special emphasis on polymers. He is also active in promoting the application of molecular simulation methods to engineering problem, though the organization of the MolSimEng series of workshops. Guido is also active in scientific outreach, as a proponent and organizer of courses introducing Politecnico’s PhD students to technical writing on Wikipedia. He is a member of IUPAC’s Polymer Division and Subcommittee on Polymer Terminology.

Walter Rocchia

Node Representative for Istituto Italiano di Tecnologia
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Graduated cum laude in Electronic Engineering on July 1996, with a thesis on Quantum Computing. In February 2000, he got a PhD in Electronic Devices at the University of Trento. He then was a Research Scholar at the Biochemistry Department of the Columbia University, developing models to calculate the electrostatic field generated by biological macromolecules in solution. As a consultant in the Corporate Technology Centre at Honeywell Int (NJ, USA), and then at the Bioengineering Research Centre "E. Piaggio" of University of Pisa he studied the modeling of the physical properties of actuating polymers and nanotubes in a wet environment. In 2003 he joined the Molecular Biophysics group of National Enterprise for nanoScience and Nanotechnology (NEST-INFM-CNR), at Scuola Normale Superiore of Pisa, working on molecular recognition and targeting. There, he extended his interests from algorithms for speeding up and making more accurate the calculation of the electrostatic interaction energy of biomolecules to Bioinformatic and Biostatistical techniques aimed at identifying targets and engineering molecules involved in biochemical pathways of medical relevance.

Francesco Zerbetto

Node Representative for University of Bologna

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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"

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