Methods and Parameters for Membrane Simulations
- 19 July 2010
- book chapter
- Published by Royal Society of Chemistry (RSC)
Abstract
Computer simulations of lipids and membrane proteins are essentially standard biomolecular simulation projects but there are a number of issues that are specific to membranes or require special attention. In this chapter I review a number of basic choices in force fields and algorithms that affect membrane simulations. I also discuss a number of practical issues with setting up membrane simulations and current limitations of typical membrane simulations. The treatment of pressure, electrostatics, periodic boundary conditions and force field parameters for combining lipids with other biomolecules, as well as sufficient sampling for the problem of interest are of particular importance.Keywords
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