Characterization of Lipid-Protein Interactions and Lipid-Mediated Modulation of Membrane Protein Function through Molecular Simulation
Open accessAbstract
The cellular membrane constitutes one of the most fundamental compartments of a living cell, where key processes such as selective transport of material and exchange of information between the cell and its environment are mediated by proteins that are closely associated with the membrane. The heterogeneity of lipid composition of biological membranes and the effect of lipid molecules on the structure, dynamics, and function of membrane proteins are now widely recognized. Characterization of these functionally important lipid-protein interactions with experimental techniques is however still prohibitively challenging. Molecular dynamics (MD) simulations offer a powerful complementary approach with sufficient temporal and spatial resolutions to gain atomic-level structural information and energetics on lipid-protein interactions. In this review, we aim to provide a broad survey of MD simulations focusing on exploring lipid-protein interactions and characterizing lipid-modulated protein structure and dynamics that have been successful in providing novel insight into the mechanism of membrane protein function.
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The lipid environment has been experimentally shown to bias the conformational equilibria of membrane proteins.
“which has been experimentally shown to bias the conformational equilibria of membrane proteins (Martens et al., 2018; Muller et al., 2019; Immadisetty et al., 2019).”
From Sampling alternative conformational states of transporters and receptors with AlphaFold2 (2022) · cites this paper as Muller et al., 2019
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- Authors
- Muller, M. P., Jiang, T., Sun, C., Lihan, M., Pant, S., Mahinthichaichan, P., Trifan, A., & Tajkhorshid, E.
- Affiliations
- University of Illinois Urbana-Champaign (US)
- Corresponding author
- Tajkhorshid, Emad
- ORCID
- Venue
- Chemical Reviews
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-04-12
- Volume
- 119
- Issue
- 9
- Pages
- 6086-6161
- ISSN
- 0009-2665 (ISSN-L)
- 1520-6890
- PMC
- PMC6506392
- OpenAlex
- W2936969503
- Cited by
- 282
- References
- 958
- Citations by year
- 2026: 42 · 2025: 38 · 2024: 47 · 2023: 47 · 2022: 34 · 2021: 35 · 2020: 26 · 2019: 13
- FWCI
- 2.38
- Type
- journal article
- Language
- en
- Open access
- green
- www.ncbi.nlm.nih.gov
- Licence
- Locations
- Chemical Reviews (publishedVersion)
- PubMed (publishedVersion)
- PubMed Central (acceptedVersion)
- Funders
- National Heart, Lung, and Blood Institute (F31-HL136155)
- National Institute of General Medical Sciences (P41-GM104601, R01-GM101048, U54-GM087519, R01-GM123455)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Lipid Membrane Structure and Behavior
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Keywords
- protein-lipid interactions, membrane proteins, membrane protein structure, membrane protein dynamics, molecular dynamics simulation
- MeSH terms
- Animals, Cell Membrane, Humans, Lipid Bilayers, Membrane Lipids, Membrane Proteins, Protein Conformation, Molecular Dynamics Simulation
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