Ziel
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.
Wissenschaftliches Gebiet
- natural scienceschemical sciencesinorganic chemistryinorganic compounds
- natural scienceschemical sciencespolymer sciences
- natural sciencesphysical scienceselectromagnetism and electronicsmicroelectronics
- natural sciencesmathematicspure mathematicsgeometry
- natural sciencescomputer and information sciencesartificial intelligencecomputational intelligence
Schlüsselbegriffe
Aufforderung zur Vorschlagseinreichung
FP6-2002-MOBILITY-5
Andere Projekte für diesen Aufruf anzeigen
Finanzierungsplan
EIF - Marie Curie actions-Intra-European FellowshipsKoordinator
CAMBRIDGE
Vereinigtes Königreich