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Regensburg 2010 – wissenschaftliches Programm

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SYEL: Symposium Energy Landscapes: Statistical Physics of (Spin-)Glasses, Biomolecules, Clusters and Optimization Problems

SYEL 1: Energy Landscapes: Statistical Physics of (Spin-)Glasses, Biomolecules, Clusters and Optimization Problems (SYEL)

SYEL 1.1: Hauptvortrag

Montag, 22. März 2010, 10:00–10:30, H1

Energy Landscapes of clusters, glasses, and biomolecules — •David Wales — University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW

Coarse-graining the potential energy surface into the basins of attraction of local minima, provides a computational framework for investigating structure, dynamics and thermodynamics [1,2]. Steps between local minima form the basis for global optimisation via basin-hopping [3,4] and for calculating thermodynamic properties using the superposition approach and basin-sampling. To treat global dynamics we must include transition states of the potential energy surface, which link local minima via steepest-descent paths. We may then apply the discrete path sampling method [5], which provides access to rate constants for rare events. In large systems the paths between minima with unrelated structures may involve hundreds of stationary points of the potential energy surface. Applications will be presented for a wide variety of atomic and molecular clusters, glass-formers and biomolecules [6-8]. Results for folding, misfolding and aggregation of peptides and proteins illustrate how experimental time and length scales can be addressed for such systems.

[1] DJW, Energy Landscapes, CUP, Cambridge (2003) [2] J. Phys. Chem. B, 110, 20765 (2006) [3] J. Phys. Chem. A, 101, 5111 (1997). [4] Science, 285, 1368 (1999). [5] Mol. Phys., 100 , 3285 (2002); 102, 891 (2004); Int. Rev. Phys. Chem., 25, 237 (2006). [6] Chem. Phys. Lett., 466, 105 (2008). [7] J. Phys. Chem. B, 112, 8760 (2008). [8] J. Chem. Phys., 129, 164507 (2008).

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