Cholesterol solubility limit in lipid membranes probed by small angle neutron scattering and MD simulations

Soft Matter ◽  
2014 ◽  
Vol 10 (46) ◽  
pp. 9313-9317 ◽  
Author(s):  
Sumit Garg ◽  
Francisco Castro-Roman ◽  
Lionel Porcar ◽  
Paul Butler ◽  
Pedro Jesus Bautista ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Small Angle ◽  
Lipid Membranes ◽  
Small Angle Neutron Scattering ◽  
Md Simulations ◽  
Solubility Limit ◽  
Coarse Grained ◽  
Small Unilamellar Vesicles ◽  
Cholesterol Solubility

The solubility limits of cholesterol in small unilamellar vesicles made of POPS and POPC were probed using Small Angle Neutron Scattering (SANS) and coarse grained (CG) molecular dynamics (MD) simulations.

Comment on “Cholesterol solubility limit in lipid membranes probed by small angle neutron scattering and MD simulations” by S. Garg et al., Soft Matter, 2014, 10, 9313

Soft Matter ◽  
2015 ◽  
Vol 11 (27) ◽  
pp. 5580-5581
Author(s):  
Richard M. Epand ◽  
Diana Bach ◽  
Ellen Wachtel
Keyword(s):  
Phase Separation ◽  
Neutron Scattering ◽  
Small Angle ◽  
Lipid Membranes ◽  
Small Angle Neutron Scattering ◽  
Soft Matter ◽  
Md Simulations ◽  
Solubility Limit ◽  
Phospholipid Bilayers ◽  
Cholesterol Solubility

As consistently described in the literature, the solubility limit of cholesterol in phospholipid bilayers is defined by its phase separation and crystallization.

Reply to the ‘Comment on “Cholesterol Solubility Limit in Lipid Membranes probed by Small Angle Neutron Scattering and MD simulations”’ by R. Epand, Soft Matter, 2015, 11, DOI: 10.1039/C4SM02819H

Soft Matter ◽  
2015 ◽  
Vol 11 (27) ◽  
pp. 5582-5584 ◽  
Author(s):  
Natalie Krzyzanowski ◽  
Lionel Porcar ◽  
Sumit Garg ◽  
Paul Butler ◽  
Francisco Castro-Roman ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Small Angle ◽  
Lipid Membranes ◽  
Small Angle Neutron Scattering ◽  
Soft Matter ◽  
Recent Article ◽  
Md Simulations ◽  
Solubility Limit ◽  
Cholesterol Solubility

In the comment by Epand et al. on our recent article, it is stated that the term “cholesterol solubility limit” is misused.

Response to “Reply to the ‘Comment on “Cholesterol Solubility Limit in Lipid Membranes probed by Small Angle Neutron Scattering and MD Simulations by Ursula Perez-Salas, Soft Matter, 2014, 10, 9313–9317”’”

Soft Matter ◽  
2015 ◽  
Vol 11 (38) ◽  
pp. 7457-7457
Author(s):  
Richard M. Epand ◽  
Diana Bach ◽  
Ellen Wachtel
Keyword(s):  
Neutron Scattering ◽  
Small Angle ◽  
Lipid Membranes ◽  
Small Angle Neutron Scattering ◽  
Soft Matter ◽  
Md Simulations ◽  
Solubility Limit ◽  
Cholesterol Solubility

As authors of the “Comment on ‘Cholesterol solubility limit in lipid membranes probed by small angle neutron scattering and MD simulations’”, we wish to comment on both the form and content of the Reply cited above.

scholarly journals Deswelling of microfibril bundles in drying wood studied by small-angle neutron scattering and molecular dynamics

Cellulose ◽  
2021 ◽  
Author(s):  
Aleksi Zitting ◽  
Antti Paajanen ◽  
Lauri Rautkari ◽  
Paavo A. Penttilä
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Small Angle ◽  
Small Angle Neutron Scattering ◽  
Structural Changes ◽  
Md Simulations ◽  
Cellulose Microfibrils ◽  
Dynamic Vapor Sorption ◽  
Time Resolved ◽  
Constant Rate

Abstract Structural changes of cellulose microfibrils and microfibril bundles in unmodified spruce cell wall due to drying in air were investigated using time-resolved small-angle neutron scattering (SANS). The scattering analysis was supported with dynamic vapor sorption (DVS) measurements to quantify the macroscopic drying kinetics. Molecular dynamics (MD) simulations were carried out to aid in understanding the molecular-level wood-water interactions during drying. Both SANS experiments and simulations support the notion that individual cellulose microfibrils remain relatively unaffected by drying. There is, however, a significant decrease in fibril-to-fibril distances in microfibril bundles. Both scattering and DVS experiments showed two distinct drying regions: constant-rate drying and falling-rate drying. This was also supported by the MD simulation results. The shrinking of the fibril bundles starts at the boundary of these two regions, which is accompanied by a strong decrease in the diffusivity of water in between the microfibrils. Graphic abstract

scholarly journals Structural aspects of human lactoferrin in the iron-binding process studied by molecular dynamics and small-angle neutron scattering

2018 ◽  
Vol 41 (9) ◽  
Author(s):  
Lilia Anghel ◽  
Aurel Radulescu ◽  
Raul Victor Erhan
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Small Angle ◽  
Small Angle Neutron Scattering ◽  
The Body ◽  
Human Lactoferrin ◽  
Radius Of Gyration ◽  
Scattering Method ◽  
Iron Binding ◽  
Binding Process

Abstract. Lactoferrin is a non-heme protein known for its ability to bind tightly Fe(III) ions in various physiological environments. Due to this feature lactoferrin plays an important role in the processes of iron regulation at the cellular level preventing the body from damages produced by high levels of free iron ions. The X-ray crystal structure of human lactoferrin shows that the iron-binding process leads to conformational changes within the protein structure. The present study was addressed to conformation stability of human lactoferrin in solution. Using molecular dynamics simulations, it was shown that Arg121 is the key amino acid in the stabilization of the Fe(III) ion in the N-lobe of human lactoferrin. The small-angle neutron scattering method allowed us to detect the structural differences between the open and closed conformation of human lactoferrin in solution. Our results indicate that the radius of gyration of apolactoferrin appears to be smaller than that of the hololactoferrin, $R_{g}=24.16(\pm 0.707)$ R g = 24 . 16 ( ± 0 . 707 ) Å and $R_{g}= 26.20(\pm 1.191)$ R g = 26 . 20 ( ± 1 . 191 ) Å, respectively. The low-resolution three-dimensional models computed for both forms of human lactoferrin in solution also show visible differences, both having a more compact conformation compared to the high-resolution structure. Graphical abstract

scholarly journals Solution structure of macromolecules using small angle neutron scattering and molecular simulations

2020 ◽  
Vol 236 ◽  
pp. 03003
Author(s):  
Jayesh S. Bhatt
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Neutron Scattering ◽  
Small Angle ◽  
Small Angle Neutron Scattering ◽  
Solution Structure ◽  
Molecular Simulations ◽  
Liquid Solution ◽  
Scattering Data ◽  
Monte Carlo Techniques

An introductory account of using molecular simulations to deduce solution structure of macromolecules using small angle neutron scattering data is presented for biologists. The presence of a liquid solution provides mobility to the molecules, making it difficult to pin down their structure. Here a simple introduction to molecular dynamics and Monte Carlo techniques is followed by a recipe to use the output of the simulations along with the scattering data in order to infer the structure of macromolecules when they are placed in a liquid solution. Some practical issues to be watched for are also highlighted.

Conformations and Structures of Poly(oxyethylene) Melts from Molecular Dynamics Simulations and Small-Angle Neutron Scattering Experiments

1996 ◽  
Vol 29 (10) ◽  
pp. 3462-3469 ◽  
Author(s):  
Grant D. Smith ◽  
Do Y. Yoon ◽  
Richard L. Jaffe ◽  
Ralph H. Colby ◽  
Ramanan Krishnamoorti ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Small Angle ◽  
Small Angle Neutron Scattering ◽  
Dynamics Simulations

Effective interaction between small unilamellar vesicles as probed by coarse-grained molecular dynamics simulations

2014 ◽  
Vol 86 (2) ◽  
pp. 215-222 ◽  
Author(s):  
Wataru Shinoda ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Effective Interaction ◽  
Md Simulations ◽  
Coarse Grained ◽  
Repulsive Interaction ◽  
Spontaneous Curvature ◽  
Unilamellar Vesicles ◽  
Small Unilamellar Vesicles ◽  
Dynamics Simulations

Abstract A series of molecular dynamics (MD) simulations has been undertaken to investigate the effective interaction between vesicles including PC (phosphatidylcholine) and PE (phosphatidylethanolamine) lipids using the Shinoda–DeVane–Klein coarse-grained force field. No signatures of fusion were detected during MD simulations employing two apposed unilamellar vesicles, each composed of 1512 lipid molecules. Association free energy of the two stable vesicles depends on the lipid composition. The two PC vesicles exhibit a purely repulsive interaction with each other, whereas two PE vesicles show a free energy gain at the contact. A mixed PC/PE (1:1) vesicle shows a higher flexibility having a lower energy barrier on the deformation, which is caused by lipid sorting within each leaflet of the membranes. With a preformed channel or stalk between proximal membranes, PE molecules contribute to stabilize the stalk. The results suggest that the lipid components forming the membrane with a negative spontaneous curvature contribute to stabilize the stalk between two vesicles in contact.

Small-Angle Neutron Scattering of Bilayer Vesicles Made with Synthetic Phospholipids

1998 ◽  
Vol 550 ◽  
Author(s):  
S. F. Trevino ◽  
Robert lvkov ◽  
Gary R. Matyas ◽  
Frank J. Lebeda
Keyword(s):  
Neutron Scattering ◽  
Lipid Bilayers ◽  
Small Angle ◽  
Lipid Membranes ◽  
Small Angle Neutron Scattering ◽  
Bilayer Lipid Membranes ◽  
Lipid Concentration ◽  
The Core ◽  
Delivery Vehicles ◽  
Therapeutic Compounds

AbstractWe have used Small-Angle Neutron Scattering to investigate the structure of bilayer lipid membranes in aqueous solution. The lipids consist of equimolar concentrations of two molecules DMPG and DMPC (see text). The structures consist of solvent filled cores surrounded by shells composed of the lipid bilayers. In particular the radii of the core and shell thickness are measured as a function of lipid concentration and temperature. Other features which reveal themselves are vesicle forming ability of the lipids, additional larger structures and inter-vesicle interactions at large vesicle concentrations. The study is motivated by the possible use of these systems as delivery vehicles for various beneficial therapeutic compounds.

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