Modelling and simulation of large molecules: can we disentangle time- and length-scales?

14:00-14:15: Greetings and introduction
14:15-14:45: Martin J. Field (Institut de Biologie Structurale, Grenoble)
Adaptive and non-adaptive QC/MM potential simulations
14:45-15:15: Luca Muccioli (Università di Bologna)
Atomistic simulations of thin films of organic molecules
15:15-15:45: Raffaello Potestio (Università di Trento)
Multi-scale approaches to the study of topological self-entanglement in biopolymers
15:45-16:15: Break
16:15-16:45: Paola Carbone (University of Manchester)
Towards the understanding of the mechanism of ions permeation through graphene oxide membranes
16:45-17:15: Fabio Ganazzoli (Politecnico di Milano)
Molecular recognition phenomena with macrocyclic oligosaccharides: modeling of cyclodextrin behavior
17:15-17:45: Luca Bergamasco (Politecnico di Torino)
European Materials Modelling Council – EMMC

Registration

Attendance of the workshop is free. We kindly ask the participants to register here.

Acknowledgements

The workshop has been organized within the MODSIM project of the Subcommittee on Polymer Terminology, which is part of the Polymer Division of IUPAC. The aim of the MODSIM project is establish a consensus around the technical terms used in modeling and simulation of polymers and related materials.
The workshop is part of the yearly activities of the IT-SIMUL node of CECAM.
The organizers acknowledge also the PRIN 2015 project “Molecular organization in organic thin films via computer simulation of their fabrication processes” (2015XJA9NT).

Organizers: guido.raos@polimi.it, valdo.meille@polimi.it