Nano-scale Structure and Composition of Mixed Micelles Revealed by Small-angle Neutron Scattering (SANS) and Molecular Dynamics (MD)

2021 ◽  
Author(s):  
Paschalis Alexandridis ◽  
Samhitha Kancharla ◽  
Dengpan Dong ◽  
Marina Tsianou ◽  
Dmitry Bedrov
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Small Angle ◽  
Small Angle Neutron Scattering ◽  
Mixed Micelles ◽  
Scale Structure ◽  
Nano Scale

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

Shape investigation of mixed micelles by small angle neutron scattering

1993 ◽  
Vol 97 (11) ◽  
pp. 2745-2754 ◽  
Author(s):  
H. Pilsl ◽  
H. Hoffmann ◽  
S. Hofmann ◽  
J. Kalus ◽  
A. W. Kencono ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Small Angle ◽  
Small Angle Neutron Scattering ◽  
Mixed Micelles

scholarly journals Small-angle neutron scattering and molecular dynamics structural study of gelling DNA nanostars

2016 ◽  
Vol 145 (8) ◽  
pp. 084910 ◽  
Author(s):  
J. Fernandez-Castanon ◽  
F. Bomboi ◽  
L. Rovigatti ◽  
M. Zanatta ◽  
A. Paciaroni ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Structural Study ◽  
Small Angle ◽  
Small Angle Neutron Scattering
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