New Algorithms for Macromolecular Simulation

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.

Book Details

• Authors: Benedict Leimkuhler, Christophe Chipot, Ron Elber
• Publisher: Springer
• eBook ISBN: 9783540316183, 3540316183
• Print ISBN: 9783540255420, 3540255427