Hybrid Particle-Field Approach Including Electrostatics for Large-Scale Simulations of Biological Systems

Project Information

HYPERBIO

Grant agreement ID: 704491

DOI 10.3030/704491

Project closed

EC signature date 3 March 2016

Start date 1 September 2016

End date 31 August 2018

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost € 196 400,40

EU contribution € 196 400,40

Coordinated by

UNIVERSITETET I OSLO
Norway

Objective

Despite the continuous progress in computer simulations, the typical time and size bottlenecks are nowadays still heavily affecting the feasibility of large-scale simulations of complex biological systems at the molecular resolution accuracy. The current proposal aims at formulating a new hybrid particle-field approach including explicit treatment of electrostatic interactions for computational modelling of complex biological environments. The proposed method will combine the computational advantages of a self-consistent field approach (linear scaling cost for computation of intermolecular interactions, easy parallelization), becoming increasingly popular in polymer and soft-matter simulations, with a rigorous treatment of particles and explicit electrostatics. The proposed approach will allow fast and reliable simulations of polyelectrolyte mixtures, including biological charged membranes, multi-phase systems, and biological polymers (polysaccharides, proteins, nucleic acids etc), and it will make it possible to break by orders of magnitude the current limits for biomolecular simulations both in time and size. The project will have a main development part, where the self-consistent field formalism with electrostatics will be derived and implemented, and an applicative part, where the new methodology will be tested on lipopolysaccharide moieties. These large amphiphilic and chemically complex molecules constitute the outer membrane of Gram- bacteria, and are to date one of the major research targets to in antibiotic resistance studies. This project is multidisciplinary and involves international collaboration. This project would have a great positive impact on the applicant’s early stage researcher career, identifying her as one of the key players in the opening a new pathway into molecular simulations of biological systems.

Fields of science

• natural sciences › biological sciences › biochemistry › biomolecules › nucleic acids
• natural sciences › physical sciences › condensed matter physics › soft matter physics
• natural sciences › biological sciences › biochemistry › biomolecules › proteins
• natural sciences › biological sciences › biochemistry › biomolecules › lipids
• natural sciences › chemical sciences › electrochemistry › bioelectrochemistry › electroporation

Programme(s)

• H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme
• H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility

Topic(s)

• MSCA-IF-2015-EF - Marie Skłodowska-Curie Individual Fellowships (IF-EF)

Call for proposal

H2020-MSCA-IF-2015

Funding Scheme

MSCA-IF-EF-ST - Standard EF

Coordinator

UNIVERSITETET I OSLO

• Net EU contribution: € 196 400,40
• Address: PROBLEMVEIEN 5-7 ; 0313 Oslo ; Norway
• Region: Norge › Oslo og Viken › Oslo
• Activity type: Higher or Secondary Education Establishments
• Total cost: € 196 400,40