Publish Date: 2006
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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.
Subject: Computer Science, Monte Carlo, Potential, algorithms, biology, biomolecular simulation, chemistry, enzymes, genome, macromolecular modeling, modeling, molecular modelling, protein, protein folding, simulation