Inferring protein-induced spontaneous curvature of lipid bilayers from molecular simulation
- 1National Institutes of Health
Abstract
Proteins and lipids of a biological cell work together to reshape the membranes in which they reside. Membrane reshaping is necessary for vesicular traffic and maintenance of organelle shape and structure. Curvature is the fundamental mathematical description of the local shape of a surface. Through the well-established Helfrich/Canham/Evans model of bilayer shape, curvature sensing and induction are both consequences of a protein's spontaneous curvature, the local curvature at which the Helfrich model energy is a minimum. This paper describes a straightforward approach for estimating the strength and sign of a bilayer-associated molecule's curvature induction from molecular simulation: Correlating the molecule's lateral position with curvature on thermally-fluctuating bilayer modes. Example demonstrations range from a large multi-pass coarse-grained transmembrane protein to an all-atom amphipathic helical segment. Quantification of these systems is placed in the context of experiments seeking the same strength and sign of curvature induction.
Related
- Structures of the PI3Kα/KRas complex on lipid bilayers reveal molecular mechanisms of PI3Kα activation
- Spontaneous Curvature and Differential Leaflet Tension Are Additive Drives for Outward Membrane Budding
- Sampling Budget as a Confound in Dimensionality-Reduction Analyses of Molecular Simulation
- Acute Myeloid Leukemia(AML) proteins for in silico drug design using pharmacophore modeling, molecular docking and molecular dynamics simulation
- All-atom molecular dynamics simulation of Cyclophilin A in complex with Sanglifehrin A
BibTeX
@misc{hossein2026inferring,
title = {{Inferring protein-induced spontaneous curvature of lipid bilayers from molecular simulation}},
author = {A. Hossein and M. A. Brunet and N. Englander and J. Dadhania and A. J. Sodt},
howpublished = {bioRxiv},
year = {2026},
month = oct,
doi = {10.64898/2026.10.15.759481},
url = {https://www.biorxiv.org/content/10.64898/2026.10.15.759481v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Inferring protein-induced spontaneous curvature of lipid bilayers from molecular simulation
AU - A. Hossein
AU - M. A. Brunet
AU - N. Englander
AU - J. Dadhania
AU - A. J. Sodt
PY - 2026
DA - 2026/10/15
PB - bioRxiv
DO - 10.64898/2026.10.15.759481
UR - https://www.biorxiv.org/content/10.64898/2026.10.15.759481v1
AB - Proteins and lipids of a biological cell work together to reshape the membranes in which they reside. Membrane reshaping is necessary for vesicular traffic and maintenance of organelle shape and structure. Curvature is the fundamental mathematical description of the local shape of a surface. Through the well-established Helfrich/Canham/Evans model of bilayer shape, curvature sensing and induction are both consequences of a protein's spontaneous curvature, the local curvature at which the Helfrich model energy is a minimum. This paper describes a straightforward approach for estimating the strength and sign of a bilayer-associated molecule's curvature induction from molecular simulation: Correlating the molecule's lateral position with curvature on thermally-fluctuating bilayer modes. Example demonstrations range from a large multi-pass coarse-grained transmembrane protein to an all-atom amphipathic helical segment. Quantification of these systems is placed in the context of experiments seeking the same strength and sign of curvature induction.
ER -