NGMM2026
Next-Generation Molecular Modeling Summer School
Pula, Sardinia – July 27–31, 2026
Next-Generation Molecular Modeling:
Bridging Scales with HPC, AI, and Hybrid Methods
Summer School on Computational Molecular Modeling
The NGMM2026 Summer School aims to provide participants with a comprehensive overview of state-of-the-art computational approaches for exploring and understanding complex material and biomolecular systems across spatial, temporal and other scales — from their electronic and atomistic descriptions to the collective dynamics of mesoscopic molecular assemblies and continuum models.
The school will explore how molecular modeling and computational techniques can drive innovation and solve real-world problems in life sciences and materials design, integrating experimental and simulation data to unravel physicochemical properties, structure–function relationships, reaction mechanisms, and biological dynamics. Participants will learn how emerging simulation techniques — including HPC-enabled molecular simulations, enhanced sampling, Inverse problem-solving, AI and XAI tools, stochastic modeling and hybrid and integrative multiscale methods — are revolutionizing our ability to describe, interpret, and predict the behavior of materials and biomolecular systems in their complex environments.
Key Goals
A key goal of NGMM2026 is to bridge communities by:
- Connecting method developers and researchers,
- Promoting interdisciplinary dialogue among chemists, physicists, biologists and data scientists,
- Fostering mutual understanding and enabling translation of ideas between computational and experimental communities.
School Format
Through a combination of plenary lectures and hands-on tutorials, participants will gain both conceptual insight and practical experience with next-generation computational tools for materials, molecular, and biological modeling — within the inspiring environment of the Science Park and nature reserve of Pula, Sardinia.
When It Takes Place
The Summer School runs from Monday, July 27 to Friday, July 31, 2026.
The program spans five intensive days, combining lectures, tutorials, and discussion sessions. Activities begin each morning at 09:15 and continue until the late afternoon, typically around 18:15. Daily schedules include coffee breaks to reset between sessions and a lunch break from approximately 12:45 to 14:15. Below is the preliminary program.
Venue & How to Get There
The Summer School takes place at CRS4, located in the Science and Technology Park in Pula, a coastal town in southern Sardinia, about 35 km southwest of Cagliari.
Pula is easily reachable from Cagliari Elmas International Airport and from Cagliari city:
By car: about 40–45 minutes along the SS195 coastal road.
By public transport: regular buses connect Cagliari and Pula throughout the day.
Coordinates:
38°59’25.4″N 8°56’12.3″E
Maria Valentini (CRS4)
Bio coming soon.
Enrico Pieroni (CRS4)
Bio coming soon.
Francesca Mocci (University of Cagliari)
Bio coming soon.
Aatto Laaksonen (Petru Poni Institute of Macromolecular Chemistry, Romania)
Bio coming soon.
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.
Leticia González (University of Vienna)
Bio coming soon.
Maria Valentini (CRS4)
Bio coming soon.
Enrico Pieroni (CRS4)
Bio coming soon.
Francesca Mocci (University of Cagliari)
Bio coming soon.
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)
Bio coming soon.
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)
Bio coming soon.
Markus Oppel (University of Vienna)
Bio coming soon.
Lu Zhong Yuan (Jilin University) Bio coming soon.
Aatto Laaksonen (Petru Poni Institute of Macromolecular Chemistry, Romania)
Bio coming soon.
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.
Maria Valentini (CRS4) • Enrico Pieroni (CRS4) • Francesca Mocci (University of Cagliari)
Who can apply
NGMM2026 is open to graduate students, PhD candidates, and early-career researchers who wish to deepen their expertise in advanced molecular modeling. The school welcomes applicants from a wide range of scientific backgrounds, especially those interested in working across disciplinary boundaries. Knowledge of a basic linux environment is an advantage but not a prerequisite.
Motivated undergraduate and master’s students may also be considered as students or auditors, provided they demonstrate strong interest and suitability for the program.
Participants may come from fields such as chemistry, physics, biology, biomedical sciences, computer science, and data science, as well as related areas. The program particularly encourages applications from:
- Graduates and doctoral students involved in method development or computational modeling,
- Young experimental researchers looking to integrate computational perspectives into their work,
- Biomedical and clinical trainees, including those exploring translational applications of molecular modeling, and
- Students engaged in interdisciplinary projects connecting computational, experimental, and biomedical approaches.
Participation is free, but students are responsible for their own transportation and accommodation.
The deadline for submitting applications is April 6, 2026.
Registration Form
The school is funded by “Progetto T4-AN-10 Hybrid Hub (H2UB), Finanziamento a valere sul PSC Salute, – FSC 2014-2020 – Traiettoria 4 – Biotecnologie, bioinformatica e sviluppo farmaceutico, Ministero della Salute”.
For any information, please do not hesitate to contact us at the email address ngmm2026@crs4.it