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VARIAMOLS SIGNED

VAriable ResolutIon Algorithms for macroMOLecular Simulation

Total Cost €

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EC-Contrib. €

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Partnership

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Project "VARIAMOLS" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITA DEGLI STUDI DI TRENTO 

Organization address
address: VIA CALEPINA 14
city: TRENTO
postcode: 38122
website: www.unitn.it

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Italy [IT]
 Project website http://variamols.physics.unitn.eu
 Total cost 1˙339˙351 €
 EC max contribution 1˙339˙351 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2017-STG
 Funding Scheme ERC-STG
 Starting year 2018
 Duration (year-month-day) from 2018-01-01   to  2022-12-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITA DEGLI STUDI DI TRENTO IT (TRENTO) coordinator 1˙339˙351.00

Map

 Project objective

Within the broad spectrum of biological soft matter systems, large proteins and protein assemblies occupy a central role. These molecules are extremely versatile: they can catalyze chemical reactions, transport atoms and molecules across the cellular membrane, bind to foreign bodies to be destroyed, or combine into large molecular machines that perform a variety of different tasks. One of the most prominent problems in the computational study of these macromolecules is that the cost of using accurate atomistic models dramatically increases with system size. Simplified, coarse-grained representations offer an elegant and effective alternative to high-resolution models, and enable the simulation of large systems over extended time scales; the other side of the coin, however, is that the missing chemical detail often represents an insurmountable limitation to the realistic reproduction of the properties of interest. The main goal of the VARIAMOLS project is to develop and apply novel computer-aided methods for the study of large molecular assemblies and their dynamics, thus bridging the existing gap between computational cost and chemical accuracy. Specifically, the research will unfold along two intertwined lines: 1) the development of non-uniform resolution models of the system, which optimize the balance between detail and efficiency; and 2) the study of dynamics-mediated properties of protein assemblies. The working philosophy of VARIAMOLS has two complementary and strictly interconnected aspects: on the one hand, the theoretical and algorithmic advancement of the methods currently employed to represent and simulate biomolecules; on the other hand, the systematic application of the developed methods to real-life case studies of great relevance for medical science and technology, with a particular focus on viruses and antibodies.

 Publications

year authors and title journal last update
List of publications.
2019 Marco Giulini, Raffaello Potestio
A deep learning approach to the structural analysis of proteins
published pages: 20190003, ISSN: 2042-8898, DOI: 10.1098/rsfs.2019.0003
Interface Focus 9/3 2019-09-04
2018 Patrick Diggins, Changjiang Liu, Markus Deserno, Raffaello Potestio
Optimal Coarse-Grained Site Selection in Elastic Network Models of Biomolecules
published pages: 648-664, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00654
Journal of Chemical Theory and Computation 15/1 2019-09-04

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