Computer Simulation of Biomolecular Systems

Abstract

While the study of biomolecular systems by computer simulation has been contributing to our understanding of the mechanics and energetics of these systems for fifteen years, we are now at the threshold of a new era in this exciting field. It has come about by the convergence of two important developments. The first is the advent of powerful current generation computers. The second is the evolution of and improvements in simulation techniques. The latter include adaptation of Monte Carlo and molecular dynamics techniques, long used in statistical physics and applied mathematics, to biomolecular systems. These techniques become viable options only with the high speed of modern computers, as they require immense amounts of computation. Biological systems are characterized by extreme complexity, both structurally and dynamically. An example of the type of system we would like to understand is given in Figure 1. This is an α-carbon plot of the protein

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Affiliated Institutions

• Weizmann Institute of Science IL
• University of California, San Diego US

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