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Computer Science - Theoretical Computer Science | New Algorithms for Macromolecular Simulation

New Algorithms for Macromolecular Simulation

Leimkuhler, B., Chipot, C., Elber, R., Laaksonen, A., Mark, A., Schlick, T., Schütte, C., Skeel, R. (Eds.)

2006, XVI, 362 p. 90 illus.

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Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.

Content Level » Research

Keywords » Monte Carlo - Potential - algorithms - biology - biomolecular simulation - chemistry - enzymes - genome - macromolecular modeling - modeling - molecular modelling - protein - protein folding - simulation

Related subjects » Biomedical Engineering - Theoretical, Mathematical & Computational Physics - Theoretical Computer Science

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