Theoretical modeling of physical processes in low density lipoprotein nanostructures

UNCG Author/Contributor (non-UNCG co-authors, if there are any, appear on document)
Todor Antonijevic (Creator)
The University of North Carolina at Greensboro (UNCG )
Web Site:
Joseph Starobin

Abstract: The research work aims to analyze LDL structure and study the structural influence on physical properties of the particle by means of computer simulations. Our approach is based on theoretical statistical mechanics and modern computational molecular dynamics. We analyzed theoretically molecular interactions to identify the major statistical factors contributing to the ordering and stability of LDL particle. Combining available experimental data with developed statistical model allowed us to predict thermodynamic properties of LDL. Conversely, dynamical properties of LDL particles were investigated employing methods of molecular dynamics. Protein moiety was obtained using homology modelling, fold recognition, and ab-initio structure prediction. The obtained heat capacity does not have sharp peak typical for a bulk sample of material. Instead, we observed curve which spreads over a finite temperature interval as for a sample consisting of small subsystems with finite number of molecules. Our dynamical model of LDL particles readily supports experimental findings that below biological temperatures laminar structures observed in these particles could indeed form due to ordering of cholesterol esters.

Additional Information

Language: English
Date: 2015
Low Density Lipoprotein, Molecular Dynamics, Monte Carlo, Nanosciences, Nanotechnology, Phase Transition
Low density lipoproteins
Molecular dynamics

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