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- W1145688032 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." @default.
- W1145688032 created "2016-06-24" @default.
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- W1145688032 date "2015-05-22" @default.
- W1145688032 modified "2023-09-28" @default.
- W1145688032 title "Alchembed: A Computational Method for Incorporating Multiple Proteins into Complex Lipid Geometries" @default.
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- W1145688032 doi "https://doi.org/10.1021/ct501111d" @default.
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