Imperial College London
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Professor Fernando Bresme

Faculty of Natural Sciences, Department of Chemistry

Professor of Chemical Physics
 
 
 
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Contact

 

+44 (0)20 7594 5886f.bresme Website

 
 
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Assistant

 

Miss Ravinder Dhaliwal +44 (0)20 7594 5717

 
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Location

 

207CMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Hernández-Muñoz:2022:10.1021/acs.jctc.2c00099,
author = {Hernández-Muñoz, J and Bresme, F and Tarazona, P and Chacón, E},
doi = {10.1021/acs.jctc.2c00099},
journal = {Journal of Chemical Theory and Computation},
pages = {3151--3163},
title = {Bending modulus of lipid membranes from density correlation functions.},
url = {http://dx.doi.org/10.1021/acs.jctc.2c00099},
volume = {18},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The bending modulus κ quantifies the elasticity of biological membranes in terms of the free energy cost of increasing the membrane corrugation. Molecular dynamics (MD) simulations provide a powerful approach to quantify κ by analyzing the thermal fluctuations of the lipid bilayer. However, existing methods require the identification and filtering of non-mesoscopic fluctuation modes. State of the art methods rely on identifying a smooth surface to describe the membrane shape. These methods introduce uncertainties in calculating κ since they rely on different criteria to select the relevant fluctuation modes. Here, we present a method to compute κ using molecular simulations. Our approach circumvents the need to define a mesoscopic surface or an orientation field for the lipid tails explicitly. The bending and tilt moduli can be extracted from the analysis of the density correlation function (DCF). The method introduced here builds on the Bedeaux and Weeks (BW) theory for the DCF of fluctuating interfaces and on the coupled undulatory (CU) mode introduced by us in previous work. We test the BW-DCF method by computing the elastic properties of lipid membranes with different system sizes (from 500 to 6000 lipid molecules) and using coarse-grained (for POPC and DPPC lipids) and fully atomistic models (for DPPC). Further, we quantify the impact of cholesterol on the bending modulus of DPPC bilayers. We compare our results with bending moduli obtained with X-ray diffraction data and different computer simulation methods.
AU  - Hernández-Muñoz,J
AU  - Bresme,F
AU  - Tarazona,P
AU  - Chacón,E
DO  - 10.1021/acs.jctc.2c00099
EP  - 3163
PY  - 2022///
SN  - 1549-9618
SP  - 3151
TI  - Bending modulus of lipid membranes from density correlation functions.
T2  - Journal of Chemical Theory and Computation
UR  - http://dx.doi.org/10.1021/acs.jctc.2c00099
UR  - https://www.ncbi.nlm.nih.gov/pubmed/35389648
UR  - https://pubs.acs.org/doi/10.1021/acs.jctc.2c00099
UR  - http://hdl.handle.net/10044/1/96528
VL  - 18
ER  -
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