IUPAC MODSIM workshop 2018

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

Tuesday, 20 February 2018

Giulio Natta conference room

Building 6, Piazza Leonardo da Vinci 32 – 20133 Milano

Politecnico di Milano

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

Note: the presentations for some of the talks are available below as pdf files.


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


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