New Algorithms for Macromolecular Simulation
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Beschreibung
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.
Includes supplementary material: sn.pub/extras
Autor*in
Benedict Leimkuhler
Themen in »New Algorithms for Macromolecular Simulation«
Monte Carlo Potential algorithms biology biomolecular simulation chemistry enzymes genome macromolecular modeling modeling molecular modelling protein protein folding simulation