July 29, 2021 – September 29, 2021
ADVANCES IN ELECTROSTATIC CALCULATIONS: THE ROAD TOWARDS THE EXASCALE
- Godehard Sutmann, Forschungszentrum Jülich GmbH
- Walter Rocchia, Istituto Italiano di Tecnologia
July 3, 2023 - July 5, 2023
SECOND DISCUSSION MEETING ON QUANTUM CRYSTALLOGRAPHY: EXPECTATIONS AND REALITY
- Alessandro Genoni (CNRS & University of Lorraine),
- Piero Macchi (Politecnico di Milano)
September 2021 - Postponed to 2022 - Exact Dates TBC
QUANTUM MATERIALS: ULTRAFAST DYNAMICS AND CONTROL
- Sergey Artyukhin, Istituto Italiano di Tecnologia
- Gabriele Saleh, Istituto Italiano di Tecnologia
- Ivan Infante, Istituto Italiano di Tecnologia
October 11, 2021 - October 15, 2021
EXTENDED SOFTWARE DEVELOPMENT WORKSHOP: HIGH PERFORMANCE COMPUTING FOR SIMULATION OF COMPLEX PHENOMENA
- Andrea Cavalli (Italian Institute of Technology)
- Sergio Decherchi (Fondazione Istituto Italiano di Tecnologia),
- Marco Ferrarotti (Istituto Italiano di Tecnologia),
- Walter Rocchia (Istituto Italiano di Tecnologia)
October 21, 2021 – October 22, 2021
RECENT DEVELOPMENTS IN QUANTUM MONTE CARLO
- Fabio Affinito (CINECA),
- Giovanni Battista Bachelet (Physics Department, Univ. of Rome "La Sapienza"),
- Lilia Boeri (Sapienza Università di Roma),
- Fabrizio Coccetti (Centro Ricerche Enrico Fermi),
- David Ceperley (University of Illinois at Urbana-Champaign),
- Gaetano Senatore (Università di Trieste)
July 19 - 21, 2022
- Charles Moulinec (UKRI - STFC Daresbury Laboratory)
- Stefano Rolfo (STFC)
- Daniele Marchisio (DISAT - Politecnico di Torino)
- Giorgio Amati (CINECA)
June 23, 2021 – June 25, 2021 --> Postponed to 2022 --> CANCELLED
FRONTIERS OF QUANTUM AND CLASSICAL MODELING OF METALS IN BIOLOGICAL SYSTEMS
- Carlo Adamo (Chimie ParisTech),
- Marco De Vivo (Istituto Italiano di Tecnologia),
- Alessandra Magistrato (CNR-IOM Democritos),
- Giulia Palermo (University of California Riverside),
- Ursula Roethlisberger (EPFL)
Protein Electrostatics Webinar Series
It is with great pleasure that we announce the beginning of the Protein Electrostatics Webinar Series, a periodic appointment envisioning seminars and discussion on the domain of electrostatics in biomolecular systems.
Electrostatics affects almost every structural and functional aspect of proteins, including stability, solubility, dynamics, interactions, and catalysis. It is especially important for key processes involving movement of charges, including proton and electron transfer reactions and transport of ions.
More information, including the updated programme, can be found here: https://proteinelectrostatics.org/
- Jan 13th, at 5.30pm CET, (i.e. 11.30 am EST, or 8.30 am PST).
- Dr Jim Warwicker, University of Manchester (UK)
- Title: Prediction of pH-dependence in the SARS-CoV-2 spike protein ectodomain
You can find the registration form on the https://proteinelectrostatics.org/ website.
The webinars will be held on the Zoom platform and streamed on a dedicated Youtube channel, updated details on how to attend the online event will be available here.
Computational Modelling of Nanoscale and BioPhysical Systems
IIT - Istituto Italiano di Tecnologia, Genova - Italy
Frontiers in ion channels and nanopores: theory, experiments, and simulation
February 2 -5, 2021
Scientific Committee: Carlo Massimo Casciola, Giovanni Ciccotti, Ignacio Pagonabarraga Mora
Organizers: Alberto Giacomello, Carlo Guardiani, Antonio Tinti
Ion channels are proteins opening pores through biological membranes allowing selective ion transport. This workshop aims at bringing together scientists from the biological and physical sciences, advocates a biomimetic approach, whereby the study of biological channels is aimed at unveiling general design principles transferable to the engineering of artificial nanopores.
Further information FICN 2021 (google.com)
Principles of light-induced charge transfer for optogenetics
The Workshop will be held online from June 14 to June 16, 2021.
The workshop focuses on the discussion of state-of-the-art theoretical approaches to treat photoinduced charge transfer processes in light-sensitive proteins that are currently exploited in optogenetic tools. Attention is also devoted to the experimental probing of such events.
Leading scientists from the fields of excited-state properties of biological matter and charge transfer processes in proteins, and in particular in rhodopsins and flavin-containing domains, will share and discuss their theoretical and experimental approaches.
Current optogenetic challenges will be faced from a chemicophysical perspective, highlighting the main achievements and open questions in this timely and stimulating research field.
Visit our news section for recent updates!
The fourth edition of the Molecular Simulation and Engineering workshop was due to take place in September 2020. Due to the Covid19 pandemic, we have decided to postpone it to Friday, 24 September 2021. As usual, it will take place at the Politecnico di Milano. Please save the date.
In the meantime, throughout the winter and spring, we will offer a limited number of online seminars, showcasing current developments and applications of molecular simulation to engineering problems. The tentative program includes (details and links for attendance/registration of each event will be published here in due course):
16 October 2020, 11:30. Nicola Marzari (EPFL, CH): "The great acceleration in the design and discovery of novel materials"
29 January 2021, 11:30. Enrico Masoero (University of Newcastle, UK): "Coarse grained kinetic simulations of chemo-mechanical processes at the nano-to-micro mesoscale"
26 March 2021, 11:30. Sauro Succi (IIT@La Sapienza, IAC-CNR and Harvard University): "Simulating Dropland: computational design of exotic soft mesoscale materials"
21 May 2021, 11:30. Martin Lisal (Czech Academy of Science, CZ): "Generalised energy-conserving dissipative particle dynamics with reactivity: A coarse-grain method for simulations of energetic materials"
16 July 2021, 11:30. Cristian Micheletti (SISSA): "Designing molecular knots”
Alberto Giacomello (Roma "La Sapienza"): "Gas-induced drying of biological and solid-state nanopores"
The workshop and the online seminars are organized and sponsored by the CECAM-IT-SIMUL node of the Centre Européen de Calcul Atomique et Moléculaire, in collaboration with the Department of Chemistry, Materials and Chemical Engineering "Giulio Natta" of the Politecnico di Milano.
Please subscribe to our mailing list to stay informed about our initiatives.
The Organizing Committee
Guido Raos and Matteo Tommasini (Politecnico di Milano), Antonio Di Carlo (CECAM-IT-SIMUL node), Carlo M. Casciola (Università di Roma "La Sapienza"), Daniele Marchisio (Politecnico di Torino).
Simulation of molecular systems for chemistry, materials and biology - Summer school
Venue: Polo di Lecco, Politecnico di Milano
Dates: 5 July – 9 July 2021
Contact information: Prof. Carlo Cavallotti
Phone: +39 02 2399 3044
Flyer and courses details:
Phase transitions at the nanoscale: wetting of nanoporous materials, cluster information, and nanofriction
Summer Workshop 23 - 26 June 2021
S. Anna in Camprena, Italy
Phase transitions occurring in nanoscale systems or in nanoconfinement may have a dramatic influence on the macroscopic behavior of physical systems, calling for a truly multiscale understanding of such phenomena. These kinds of systems are ubiquitous in nature and technology and have intriguing properties such as superhydrophobicity, rate dependent wetting, and superlubricity. Hence, the study of phase transitions at the nanoscale is of great importance for understanding the behavior of such heterogeneous systems and to exploit their properties for the design of new devices. This workshop is aimed at exchanging cutting-edge ideas concerning phase transitions at the nanoscale, ranging from modeling and simulation to the experimental study of real systems. Specifically, the workshop will focus on three main topics: the wetting of nanoporous materials and their energy absorption properties, the formation of nanoclusters and nanoalloys, and the friction of materials at the nanoscale. The workshop will be held in the fascinating venue of the ancient monastery of Sant’Anna in Camprena, in Tuscany.
External guests: B. Coasne, R. Ferrando, N. Manini, C.M. Casciola, Y. Grosu, S. Meloni