Evaluation of bending modulus of lipid bilayers using undulation and orientation analysis

Physical Review. E
Adarsh K ChaurasiaEric C Freeman

Abstract

In the current paper, phospholipid bilayers are modeled using coarse-grained molecular dynamics simulations with the MARTINI force field. The extracted molecular trajectories are analyzed using Fourier analysis of the undulations and orientation vectors to establish the differences between the two approaches for evaluating the bending modulus. The current work evaluates and extends the implementation of the Fourier analysis for molecular trajectories using a weighted horizon-based averaging approach. The effect of numerical parameters in the analysis of these trajectories is explored by conducting parametric studies. Computational modeling results are validated against experimentally characterized bending modulus of lipid membranes using a shape fluctuation analysis. The computational framework is then used to estimate the bending moduli for different types of lipids (phosphocholine, phosphoethanolamine, and phosphoglycerol). This work provides greater insight into the numerical aspects of evaluating the bilayer bending modulus, provides validation for the orientation analysis technique, and explores differences in bending moduli based on differences in the lipid nanostructures.

References

Nov 1, 1973·Zeitschrift Für Naturforschung. Teil C: Biochemie, Biophysik, Biologie, Virologie·W Helfrich
Apr 17, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Y LyatskayaJ F Nagle
Jul 16, 2004·The European Physical Journal. E, Soft Matter·J R Henriksen, J H Ipsen
Jun 16, 2007·The Journal of Physical Chemistry. B·Siewert J MarrinkAlex H de Vries
Oct 13, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Eric R MayDmitry I Kopelevich
Oct 18, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·Monique M LapinskiGary J Blanchard
Nov 21, 2007·PLoS Computational Biology·Peter M Kasson, Vijay S Pande
Apr 24, 2010·Colloids and Surfaces. B, Biointerfaces·Timothy J PolitanoYingxi Zhu
Mar 11, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Young Zoon YoonPietro Cicuta
May 5, 2011·Biophysical Journal·Erik G BrandtOlle Edholm
Jan 10, 2012·The Journal of Chemical Physics·Max C WatsonFrank L H Brown
Oct 4, 2012·Physical Review Letters·Max C WatsonFrank L H Brown
May 28, 2013·Chemical Society Reviews·Siewert J Marrink, D Peter Tieleman
Jun 14, 2013·The Journal of Chemical Physics·Mingyang HuMarkus Deserno
Mar 29, 2014·Advances in Colloid and Interface Science·Rumiana Dimova
Apr 4, 2014·Soft Matter·Shuhei Kawamoto, Wataru Shinoda
Apr 22, 2014·Chemistry and Physics of Lipids·John F NagleKiyotaka Akabori
Sep 10, 2014·Journal of the American Chemical Society·Zachary A LevineFrank L H Brown
Feb 11, 2015·The Journal of Chemical Physics·Bartosz Różycki, Reinhard Lipowsky
Mar 24, 2015·Chemical Communications : Chem Comm·Yuval ElaniOscar Ces
Nov 18, 2015·Journal of Chemical Theory and Computation·Tsjerk A WassenaarSiewert J Marrink

❮ Previous
Next ❯

Citations

Nov 21, 2020·Physical Review. E·Konstantin V PiniginTimur R Galimzyanov
Aug 14, 2020·The Journal of Physical Chemistry. B·Florian BenedettiClaire Loison
Feb 21, 2019·Chemical Reviews·Alison N LeonardJeffery B Klauda

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.