Rugged Free Energy Landscapes

This volume on spin glasses, structural glasses and biological macromolecules collects pedagogically written lecture notes of internationally renowned - perts from eight countries, who work on di?erent physical problems but - ploy similar theoretical concepts and computational methods. The research into at ?rst sight quite di?erent physical phenomena, therefore, faces related problems, whose origin can be traced back to the di?culties of numerical simulations of systems with rugged free-energy landscapes. Many of the or- inal publications presuppose quite specialized common knowledge, usually readily accessible only to the experts in each of these ?elds. Moreover, they are typically published in quite di?erent sets of scienti?c journals. The main objective of these Lecture Notes is, therefore, to provide the necessary ba- ground material in a coherent fashion and thereby to initialize knowledge transfer of advanced methodologies across the boundaries of the disciplines. It can be anticipated that future successful computer simulation studies of static and dynamic properties of the three systems considered here as well as the further development of improved numerical algorithms will greatly pro?t from an interaction among researchers in these di?erent ?elds. More speci?cally, the merits and drawbacksof the various variants of g- eralized ensemble methods as employed in computational studies of glassy systems and biomolecules as well as the complicated interplay of di?erent - gorithms in combined methods are discussed from rather di?erent viewpoints in this volume.

Klappentext

This collection of lectures and tutorial reviews by renowned experts focusses on the common computational approaches in use to unravel the static and dynamical behaviour of complex physical systems at the interface of physics, chemistry and biology. Paradigmatic examples of condensed matter physics are spin and structural glasses and protein folding, as well as their aggregation and adsorption to hard and soft surfaces, in physico-chemical biology.

Among the most prominent joint key features of the systems considered in this volume are rugged free-energy landscapes. These generate metastability and are often responsible for very slow dynamics allowing for the system to be trapped in one of the many available local minima.

The challenge set forth by the authors of this volume is to provide a common basis and technical language for the (computational) technology transfer between the fields and systems considered.

Inhalt
Rugged Free-Energy Landscapes An Introduction.- Rugged Free-Energy Landscapes An Introduction.- Spin Glasses.- Some Aspects of Infinite-Range Models of Spin Glasses: Theory and Numerical Simulations.- The Potts Glass Model: A Scenario for the Freezing Transition of Structural Glasses?.- Domain Walls, Droplets and Barriers in Two-Dimensional Ising Spin Glasses.- Local Scale-Invariance in Disordered Systems.- Structural Glasses.- Transport of Mobile Particles in an Immobile Environment: Computer Simulations of Sodium Silicates.- The Gonihedric Ising Model and Glassiness.- Protein Folding.- Thermodynamics of Protein Folding from Coarse-Grained Models' Perspectives.- Exact Energy Landscapes of Proteins Using a Coarse-Grained Model.- Protein Folding, Unfolding and Aggregation Studied Using an All-Atom Model with~a~Simplified Interaction Potential.- All-Atom Simulations of Proteins.- Algorithmic Developments.- Markov Chain Monte Carlo Methods for Simulations of Biomolecules.- A Different Approach to Monte Carlo Simulations in Systems with Complex Free-Energy Landscapes.- Generalized-Ensemble Algorithms for Protein Folding Simulations.