Workshop Information
Outline
The workshop will bring together scientists from different areas to exchange information about various computer simulation methods and their presently realized, as well as potential future, applications.
Monte Carlo (MC) and stochastic dynamics methods, as well as molecular dynamics (MD), have often been developed independently for specific systems. However, many such methods were subsequently applied with success in other fields than the one for which they were originally developed. The best known examples are perhaps the Metropolis MC and the MD algorithms that were initially developed for fluid systems and are now widely used for spin models, polymers, and biological macromolecules. The scope and efficiency of these techniques have recently been increased through the development of new algorithms. Such new and improved algorithms include multicanonical sampling, simulated tempering, cluster algorithms, and other generalized ensemble techniques. Dynamically faithful algorithms that promise to help bridge the large gap between microscopic and macroscopic time scales include the MC with absorbing Markov chains and Projected Dynamics methods. These new algorithms were originally developed for spin models but are now also applied to proteins, polymers and other complex systems.
In a similar way, the Local States method for calculating the entropy was invented for magnetic Ising systems and has later been extended for macromolecules and fluid dynamics. Another example is the Monte Carlo minimization (MCM) technique that was designed for finding the global energy minimum of a protein, and is used now as a global optimizer in applied mathematics.
The term, ``Structure Optimization Methods'' in the workshop title applies to techniques such as MCM, that are based on energy minimization and are frequently used for polymers and proteins.
Although the distribution of new techniques is important, scientists from different disciplines generally do not communicate efficiently with each other. Thus, it took 20 years for the MC and MD techniques to reach Computational Structural Biology. The main objective of this workshop is to contribute to speeding up the exchange of algorithmic information by strengthening the interaction between scientists from different fields. A second objective is to disseminate knowledge about simulation techniques to a wider scientific audience. Indeed, the list of invited speakers given below covers a wide range of scientific areas.