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 sciencesbiological sciencesbiochemistrybiomoleculesnucleic acidsnatural sciencesphysical sciencescondensed matter physicssoft matter physicsnatural sciencesbiological sciencesbiochemistrybiomoleculesproteinsnatural sciencesbiological sciencesbiochemistrybiomoleculeslipidsnatural scienceschemical scienceselectrochemistrybioelectrochemistryelectroporation 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 See other projects for this call 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 See on map Region Norge Oslo og Viken Oslo Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Total cost € 196 400,40