Molecular Simulations and Biomembranes

This book highlights recent advances in the way computer simulation can be applied to the field of membranes and membrane proteins.

The need for information in the understanding of membrane systems has been caused by three things - an increase in computer power; methodological developments and the recent expansion in the number of researchers working on it worldwide. However, there has been no up-to-date book that covers the application of simulation methods to membrane systems directly and this book fills an important void in the market. It provides a much needed update on the current methods and applications as well as highlighting recent advances in the way computer simulation can be applied to the field of membranes and membrane proteins. The objectives are to show how simulation methods can provide an important contribution to the understanding of these systems. The scope of the book is such that it covers simulation of membranes and membrane proteins, but also covers the more recent methodological developments such as coarse-grained molecular dynamics and multiscale approaches in systems biology. Applications embrace a range of biological processes including ion channel and transport proteins. The book is wide ranging with broad coverage and a strong coupling to experimental results wherever possible, including colour illustrations to highlight particular aspects of molecular structure. With an internationally respected list of authors, its publication is timely and it will prove indispensable to a large scientific readership.

Introduction & overview Methodologies and parameters for membrane simulations Atomistic simulations of lipid bilayers (simple and complex) Coarse-grained simulations of lipids bilayers Bilayers and small molecule (drug) permeability Peptides & proteins - insertion, folding Bionanotechnology and membrane simulations Potassium channels Ligand-gated ion channels G-Protein couple receptors Bacterial outer membrane proteins Transport proteins Multi-scale simulations for large systems