scholarly journals Docking and molecular dynamics simulations of the Fyn-SH3 domain with free and phospholipid bilayer-associated 18.5-kDa myelin basic protein (MBP)-Insights into a noncanonical and fuzzy interaction

2017 ◽  
Vol 85 (7) ◽  
pp. 1336-1350 ◽  
Author(s):  
Kyrylo Bessonov ◽  
Kenrick A. Vassall ◽  
George Harauz
Keyword(s):  
Molecular Dynamics ◽  
Myelin Basic Protein ◽  
Molecular Dynamics Simulations ◽  
Basic Protein ◽  
Sh3 Domain ◽  
Phospholipid Bilayer ◽  
Dynamics Simulations

scholarly journals Dynamics of the Hck-SH3 domain: Comparison of experiment with multiple molecular dynamics simulations

2008 ◽  
Vol 9 (1) ◽  
pp. 95-103 ◽  
Author(s):  
David A. Horita ◽  
R. Andrew Byrd ◽  
Weixing Zhang ◽  
Thomas E. Smithgall ◽  
William H. Gmeiner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Sh3 Domain ◽  
Dynamics Simulations

scholarly journals Anionic nanoparticle-induced perturbation to phospholipid membranes affects ion channel function

2020 ◽  
Vol 117 (45) ◽  
pp. 27854-27861
Author(s):  
Isabel U. Foreman-Ortiz ◽  
Dongyue Liang ◽  
Elizabeth D. Laudadio ◽  
Jorge D. Calderin ◽  
Meng Wu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Ion Channel ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Phospholipid Bilayer ◽  
Biophysical Properties ◽  
Channel Function ◽  
Dynamics Simulations ◽  
Membrane Mechanical Properties

Understanding the mechanisms of nanoparticle interaction with cell membranes is essential for designing materials for applications such as bioimaging and drug delivery, as well as for assessing engineered nanomaterial safety. Much attention has focused on nanoparticles that bind strongly to biological membranes or induce membrane damage, leading to adverse impacts on cells. More subtle effects on membrane function mediated via changes in biophysical properties of the phospholipid bilayer have received little study. Here, we combine electrophysiology measurements, infrared spectroscopy, and molecular dynamics simulations to obtain insight into a mode of nanoparticle-mediated modulation of membrane protein function that was previously only hinted at in prior work. Electrophysiology measurements on gramicidin A (gA) ion channels embedded in planar suspended lipid bilayers demonstrate that anionic gold nanoparticles (AuNPs) reduce channel activity and extend channel lifetimes without disrupting membrane integrity, in a manner consistent with changes in membrane mechanical properties. Vibrational spectroscopy indicates that AuNP interaction with the bilayer does not perturb the conformation of membrane-embedded gA. Molecular dynamics simulations reinforce the experimental findings, showing that anionic AuNPs do not directly interact with embedded gA channels but perturb the local properties of lipid bilayers. Our results are most consistent with a mechanism in which anionic AuNPs disrupt ion channel function in an indirect manner by altering the mechanical properties of the surrounding bilayer. Alteration of membrane mechanical properties represents a potentially important mechanism by which nanoparticles induce biological effects, as the function of many embedded membrane proteins depends on phospholipid bilayer biophysical properties.

Sign in / Sign up

Export Citation Format

Share Document