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The energetics of protein-lipid interactions as viewed by molecular simulations
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Corey, Robin A., Stansfeld, Phillip J. and Sansom, Mark S. P. (2020) The energetics of protein-lipid interactions as viewed by molecular simulations. Biochemical Society Transactions, 48 (1). pp. 25-37. doi:10.1042/BST20190149 ISSN 0300-5127.
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Official URL: https://doi.org/10.1042/BST20190149
Abstract
Membranes are formed from a bilayer containing diverse lipid species with which membrane proteins interact. Thus, integral membrane proteins are embedded in a bilayer, where they interact with lipids from their surroundings, whilst peripheral membrane proteins bind to lipids at the surface of membranes. Lipid interactions can influence the function of membrane proteins, either directly or allosterically. Both experimental (structural) and computational approaches can reveal lipid binding sites on membrane proteins. It is therefore important to understand the free energies of these interactions. This affords a more complete view of the engagement of a particular protein with the biological membrane surrounding it. Here, we describe a number of computational approaches currently in use for this purpose, including recent advances using both free energy and unbiased simulation methods. In particular we focus on interactions of integral membrane proteins with cholesterol, and with anionic lipids such as phosphatidylinositol 4,5-bisphosphate and cardiolipin. Peripheral membrane proteins are exemplified via interactions of PH domains with phosphoinositide-containing membranes. We summarise the current state of the field and provide an outlook on likely future directions of investigation.
| Item Type: | Journal Article | ||||||||||||||||||||||||||||||
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| Subjects: | Q Science > QC Physics Q Science > QP Physiology |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Life Sciences (2010- ) | ||||||||||||||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Lipids, Molecular spectroscopy, Membrane proteins, Bilayer lipid membranes, Allosteric regulation | ||||||||||||||||||||||||||||||
| Journal or Publication Title: | Biochemical Society Transactions | ||||||||||||||||||||||||||||||
| Publisher: | Portland Press Ltd | ||||||||||||||||||||||||||||||
| ISSN: | 0300-5127 | ||||||||||||||||||||||||||||||
| Official Date: | February 2020 | ||||||||||||||||||||||||||||||
| Dates: |
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| Volume: | 48 | ||||||||||||||||||||||||||||||
| Number: | 1 | ||||||||||||||||||||||||||||||
| Page Range: | pp. 25-37 | ||||||||||||||||||||||||||||||
| DOI: | 10.1042/BST20190149 | ||||||||||||||||||||||||||||||
| Status: | Peer Reviewed | ||||||||||||||||||||||||||||||
| Publication Status: | Published | ||||||||||||||||||||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||||||||||||||||||||||
| Date of first compliant deposit: | 17 December 2019 | ||||||||||||||||||||||||||||||
| Date of first compliant Open Access: | 3 April 2020 | ||||||||||||||||||||||||||||||
| RIOXX Funder/Project Grant: |
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