Initiating Coarse-Grained MD Simulations for Membrane-Bound Proteins

Amanda Buyan; Ben Corry

doi:10.1007/978-1-0716-1843-1_11

Initiating Coarse-Grained MD Simulations for Membrane-Bound Proteins

Amanda Buyan^*, Ben Corry

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

Molecular dynamics (MD) simulations have become a widely used tool in the scientific community for understanding molecular scale phenomena that are challenging to address with wet-lab techniques. Coarse-grained simulations, in which multiple atoms are combined into single beads, allow for larger systems and longer time scales to be explored than atomistic techniques. Here, we describe the procedures and equipment required to set up coarse-grained simulations of membrane-bound proteins in a lipid bilayer that can mimic many membrane environments.

Original language	English
Title of host publication	Methods in Molecular Biology
Publisher	Humana Press Inc.
Pages	131-141
Number of pages	11
DOIs	https://doi.org/10.1007/978-1-0716-1843-1_11
Publication status	Published - 2022

Publication series

Name	Methods in Molecular Biology
Volume	2402
ISSN (Print)	1064-3745
ISSN (Electronic)	1940-6029

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10.1007/978-1-0716-1843-1_11

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abstract = "Molecular dynamics (MD) simulations have become a widely used tool in the scientific community for understanding molecular scale phenomena that are challenging to address with wet-lab techniques. Coarse-grained simulations, in which multiple atoms are combined into single beads, allow for larger systems and longer time scales to be explored than atomistic techniques. Here, we describe the procedures and equipment required to set up coarse-grained simulations of membrane-bound proteins in a lipid bilayer that can mimic many membrane environments.",

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AB - Molecular dynamics (MD) simulations have become a widely used tool in the scientific community for understanding molecular scale phenomena that are challenging to address with wet-lab techniques. Coarse-grained simulations, in which multiple atoms are combined into single beads, allow for larger systems and longer time scales to be explored than atomistic techniques. Here, we describe the procedures and equipment required to set up coarse-grained simulations of membrane-bound proteins in a lipid bilayer that can mimic many membrane environments.

KW - Lipids

KW - Membrane protein

KW - Membranes

KW - Molecular dynamics simulation

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ER -

Initiating Coarse-Grained MD Simulations for Membrane-Bound Proteins

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