scholarly journals Amphiphilic Nanoparticles Generate Curvature in Lipid Membranes and Shape Liposome-Liposome Interfaces

Nanoscale ◽  
2021 ◽  
Author(s):  
Enrico Lavagna ◽  
Zekiye Pelin Güven ◽  
Davide Bochicchio ◽  
Francesca Olgiati ◽  
Francesco Stellacci ◽  
...  

We show by Molecular Dynamics that amphiphilic Au nanoparticles (NP) with a diameter of 4 nm generate curvature in phosphatidylcholine lipid membranes. NPs generate negative curvature when they adsorb on...

Author(s):  
P. Rangamani ◽  
D. J. Steigmann

A continuum theory for lipid membranes is developed that accounts for mechanical interactions between lipid tilt and membrane shape. For planar membranes, a linear version of the theory is used to predict tilt variations similar to those observed in experiments and molecular dynamics simulations.


Author(s):  
Ester Canepa ◽  
Davide Bochicchio ◽  
Matteo Gasbarri ◽  
Davide Odino ◽  
Claudio Canale ◽  
...  

2021 ◽  
Vol 14 (10) ◽  
pp. 1062
Author(s):  
Tomasz Róg ◽  
Mykhailo Girych ◽  
Alex Bunker

We review the use of molecular dynamics (MD) simulation as a drug design tool in the context of the role that the lipid membrane can play in drug action, i.e., the interaction between candidate drug molecules and lipid membranes. In the standard “lock and key” paradigm, only the interaction between the drug and a specific active site of a specific protein is considered; the environment in which the drug acts is, from a biophysical perspective, far more complex than this. The possible mechanisms though which a drug can be designed to tinker with physiological processes are significantly broader than merely fitting to a single active site of a single protein. In this paper, we focus on the role of the lipid membrane, arguably the most important element outside the proteins themselves, as a case study. We discuss work that has been carried out, using MD simulation, concerning the transfection of drugs through membranes that act as biological barriers in the path of the drugs, the behavior of drug molecules within membranes, how their collective behavior can affect the structure and properties of the membrane and, finally, the role lipid membranes, to which the vast majority of drug target proteins are associated, can play in mediating the interaction between drug and target protein. This review paper is the second in a two-part series covering MD simulation as a tool in pharmaceutical research; both are designed as pedagogical review papers aimed at both pharmaceutical scientists interested in exploring how the tool of MD simulation can be applied to their research and computational scientists interested in exploring the possibility of a pharmaceutical context for their research.


2018 ◽  
Vol 209 ◽  
pp. 341-358 ◽  
Author(s):  
Martin Vögele ◽  
Jürgen Köfinger ◽  
Gerhard Hummer

Carbon nanotube porins embedded in lipid membranes are studied by molecular dynamics simulations.


2020 ◽  
pp. 2150005
Author(s):  
Shouqi Cao ◽  
Haochen Zuo ◽  
He Xin ◽  
Lixin Zhou

The coalescence of particles extensively exists in the industrial production and nature, which is of great research significance. This paper examined the alloying process of Cu/Au nanoparticles with different sizes by molecular dynamics (MDs) simulations. The coalescence process presents three stages which can be divided by the contact and fusion. The alloying processes of Cu/Au nanoparticles with different sizes had contacted with each other before the heating at 300 K. The Au atoms diffused through the outer area of the sintering neck before the nanoparticles were fused into one particle. The coalescence had become severe after the systems reached the melting temperature. The different systems showed different sintering rate.


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