Objectif The proposed project will develop and apply new theoretical and computational methodologies to study (bio)polymers and (bio)polymer aggregates. The techniques involved focus upon the underlying potential energy landscape and use global optimisation to loca te low-lying minima, and calculation of thermodynamic and dynamic properties using databases of stationary points. Polymer energy landscapes are especially difficult to treat using conventional methods (e.g. molecular dynamics, Monte Carlo) as they featur e vast numbers of local minima, broken ergodicity, and long relaxation times compared to those accessible by standard simulations. Broken ergodicity and slow relaxation issues are caused by experimentally relevant regions of configuration space being separ ated by high energy barriers, which although overcome on experimental time scales, are difficult to treat in simulations. The proposal would extend and generalise methods developed in the host group, which have been successfully applied to clusters and pep tides. The manifestation of the topology of the potential energy surface in observable dynamic/thermodynamic properties will be elucidated for polymer chains with various architectures (linear, ring, comb, dendrites) and for nano-aggregates of multiple cha ins. Aggregation of misfolded peptides is particularly important due to the implication of such structures in a growing variety of debilitating human diseases. There is an urgent need to understand such processes in more detail, especially the underlying g eneric structural principles. The host group has internationally recognised expertise, having introduced or developed many of the above methods. New developments in theory and software will be made available to other workers in the synthetic and biopolymer fields by publication in peer-reviewed journals. Treatment of larger systems, especially aggregates will require parallelisation of existing codes, and may use existing and future grid computing technology. Champ scientifique natural scienceschemical sciencesinorganic chemistryinorganic compoundsnatural scienceschemical sciencespolymer sciencesnatural sciencesphysical scienceselectromagnetism and electronicsmicroelectronicsnatural sciencesmathematicspure mathematicsgeometrynatural sciencescomputer and information sciencesartificial intelligencecomputational intelligence Mots‑clés Energy landscapes Global optimisation Nanotechnology Peptide folding and aggregation Polymer collapse and aggregation Programme(s) FP6-MOBILITY - Human resources and Mobility in the specific programme for research, technological development and demonstration "Structuring the European Research Area" under the Sixth Framework Programme 2002-2006 Thème(s) MOBILITY-2.1 - Marie Curie Intra-European Fellowships (EIF) Appel à propositions FP6-2002-MOBILITY-5 Voir d’autres projets de cet appel Régime de financement EIF - Marie Curie actions-Intra-European Fellowships Coordinateur THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF CAMBRIDGE Contribution de l’UE Aucune donnée Adresse The Old Schools, Trinity Lane CAMBRIDGE Royaume-Uni Voir sur la carte Liens Site web Opens in new window Coût total Aucune donnée
