BioExcel’s webinar series continue with a special discussion on Adaptive resolution methods in soft matter simulations
Abstract
One of the most challenging aspects in the computational study of soft matter is its intrinsic multi-scale nature, that is, the fact that many relevant processes take place on a broad range of length and time scales. Their interplay often limit, and sometimes prevent, the usage of coarse-grained models, due to the lack of relevant chemical details. On the other hand, the large system sizes make it difficult if not impossible to employ a highly detailed yet computationally expensive atomistic representation.
Dual resolution simulation methods aim at overcoming these limitations making use of different models with different resolution in a concurrent fashion, thereby employing a detailed description where strictly necessary, and an effective, coarse-grained model elsewhere.
This seminar will provide an overview of the basic principles and techniques enabling this approach. Selected applications will be also presented, for cases of relevance in the field of biochemistry and protein science.
Presenter
Raffaello Potestio, Physics Department, University of Trento
Raffaello Potestio graduated in Physics from the University of Rome “La Sapienza” in 2006, with a Master Thesis on Lattice Quantum Chromodynamics under the supervision of G. Martinelli. In the same year he enrolled in a PhD course in Statistical Physics at the International School for Advanced Studies (SISSA-ISAS) in Trieste. In 2010 he defended his PhD Thesis on Coarse-grained models of protein structure and interactions, supervised by C. Micheletti. In November 2010 he entered as postdoc the group of K. Kremer at the Max Planck Institute for Polymer Research in Mainz, where in August 2013 he became Project Leader of the Statistical Mechanics of BioMolecules group.
In 2017 Raffaello Potestio was awarded an ERC Starting Grant for the VARIAMOLS project on the development and application of variable resolution modeling strategies to the computational study of large biomolecules. The project will be carried out in the Physics Department of the University of Trento, Italy, where he is enrolled as tenure track assistant professor.
Raffaello Potestio’s main research interest since during the PhD has been the development and application of coarse-grained models and coarse-graining strategies for soft matter, in particular biologically relevant systems. The two-sided, complementary goals of this approach are to understand the most fundamental and/or universal features of a system and, at the same time, to improve the computational efficiency of a simulation. He also work on the study of topologically self-entangled biopolymers, namely knotted proteins and DNA. To this end, he makes use of standard and ad hoc coarse-grained models developed specifically for the systems under examination.
Register for webinar
Title: Adaptive resolution methods in soft matter simulations
Date: 22nd February, 2018
Time: 15:00 GMT / 16:00 CET
Registration URL: https://attendee.gotowebinar.com/register/1169018742782185985
Webinar ID: 686-236-979
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