Published in

American Chemical Society, Journal of Chemical Theory and Computation, 6(11), p. 2743-2754, 2015

DOI: 10.1021/ct501111d

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Alchembed: A Computational Method for Incorporating Multiple Proteins into Complex Lipid Geometries

This paper is available in a repository.
This paper is available in a repository.

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Abstract

A necessary step prior to starting any membrane protein computer simulation is the creation of a well-packed configuration of protein(s) and lipids. Here, we demonstrate a method, alchembed, that can simultaneously and rapidly embed multiple proteins into arrangements of lipids described using either atomistic or coarse-grained force fields. During a short simulation, the interactions between the protein(s) and lipids are gradually switched on using a soft-core van der Waals potential. We validate the method on a range of membrane proteins and determine the optimal soft-core parameters required to insert membrane proteins. Since all of the major biomolecular codes include soft-core van der Waals potentials, no additional code is required to apply this method. A tutorial is included in the Supporting Information.