Preparing Membrane Proteins for Simulation Using CHARMM-GUI.
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ABSTRACT:
SUBMITTER: Li Y
PROVIDER: S-EPMC8158057 | biostudies-literature | 2021
REPOSITORIES: biostudies-literature
Publications
Preparing Membrane Proteins for Simulation Using CHARMM-GUI.
Li Yupeng Y Liu Jinchan J Gumbart James C JC
Methods in molecular biology (Clifton, N.J.) 20210101
Molecular dynamics simulations of membrane proteins have grown dramatically in the last 20 years. Running these simulations first requires embedding the protein's three-dimensional structure in a lipid bilayer of a suitable composition, one that resembles its native environment. This step is far from trivial, especially for modeling heterogeneous mixtures of lipids. CHARMM-GUI, a webserver for simulation system preparation greatly simplifies this step, allowing for the construction of complex he ...[more]
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