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ItemMolecular dynamic simulation of MPPC incorporated DPPC to observe effect on permeability(Georgia Institute of Technology, 2017-05) Chang, Han SoriLiposome is a promising drug delivery system that can encapsulate drug inside whether it is hydrophilic or hydrophobic, avoid response of the body immune system, and safely deliver to the targeting tumor. The permeability of the liposome gets to the peak when it reaches the certain temperature, a gel to liquid crystalline phase transition temperature. However, due to the fact that the phase transition temperature is higher than the body temperature, it is difficult to control release of drug in the body. On the previous research, Needham et al. have shown that the phase transition temperature is lowered when liposome is incorporated with the lysolipid, thus enhancing the permeability. This study simulated MD simulation of lysolipid (MPPC) incorporated bilayer (DPPC), structured in two different configurations: dispersed and island. The 10% MPPC incorporated DPPC bilayer was simulated in two temperatures, 300K and 305K. The properties of the system were analyzed by interface formation energy, density profile, and pair correlation function.
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ItemA Molecular Dynamics SImulation of Norepinephrine Metabolites on Amyoid-Beta Proteins(Georgia Institute of Technology, 2016-07-18) Shin, Chong InThe cause of Alzheimer’s disease are the deposits of Amyloid-Beta (Aβ) protein fragments and the twisted fibers of tau proteins. These proteins build up inside the brain inducing the destruction and death of nerve cells which eventually results in symptoms such as memory failure, personality changes and more. To find a treatment for this disease, many studies have relied on using potential modulators to prevent the formation of the plaques and find potential cures. no molecular dynamics simulation has been done on norepinephrine to investigate the interaction with Aβ proteins. Hence, the purpose of this study is to observe and determine the exact mechanism involved in the interaction between 3,4-dihydroxymandelic acid (DHMA), normetanephrine (NMN), which are metabolites of norepinephrine, and amyloid-beta protein through molecular dynamics simulations.
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ItemEffect of Incorporation of lysolipid on the Stability of Dipalmitoyl Phosphatidylcholine Bilayer Membrane: Molecular Dynamics Simulation Approach(Georgia Institute of Technology, 2016-07-18) Lee, KeewonPrevious studies have found that incorporating monopalmitoylphosphatidylcholine(MPPC) lysolipids into PEGylated dipalmitoylphosphatidylcholines(DPPC) membranes of conventional thermosensitive liposomes lowers their phase transition temperature and promote rapid release of the encapsulated drug. Lysolipid has only one acyl chain, arranging the molecule into a conical shape with a relatively large head group compared to its single hydrocarbon tail. In this research, we present a full atomistic molecular dynamic study on the interfacial properties of the lysolipid-incorporated lipid bilayers as a function of structural variable of lipid compositions. We prepared two probable structural configurations of 10% MPPC incorporated DPPC bilayers: a ‘dispersed’ configuration of which the MPPC lipids are embedded evenly among the DPPC molecules to form a system of lipid layer that have lysolipids evenly distributed over the whole layer, and an ‘island’ configuration of which a cluster of MPPC lipids is embedded into DPPC molecules forming a island of lysolipid-agglomerate in the bilayer. Using two configurations, we analyzed how the intermolecular configuration of lysolipid-incorporated lipid bilayer affects the macroscopic properties of the bilayer between the water phases. For this purpose, the energetic profiles, density profile, and the structural correlations of the molecules where characterized for both configurations of ‘island’ and ‘dispersed’ system. The results indicate that the island system may be a promising structure for composing 10% MPPC incorporated DPPC bilayers. This study not only determines the probable structural composition of mixed MPPC/DPPC lipid bilayer but also better understands the role of the lysolipids affecting the overall behavior of the lipid bilayer.
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ItemMolecular Dynamics Simulation of Mixed Lipid Bilayer with DPPC and MPPC: Effect of Configurations in Gel-phase.(Georgia Institute of Technology, 2016-01-25) Kim, Young KyoungLiposomes, spherical nanoparticles composed of phospholipid bilayers, have been suggested as a drug delivery system for potent chemotherapeutics. As the lipid structure transitions from gel to liquid-crystalline the structure reaches its maximum permeability, which then the encapsulated drugs can be released. As this phase transition occurs with changes in temperature, it has been suggested to incorporate lysolipid as part of the phospholipid bilayer systems to control this transition temperature. This study runs fully atomistic molecular dynamics (MD) simulations with flat liposome mixed-dispersed and mixed-island model. Mixed-dispersed model has lysolipid evenly distributed across the structure; Mixed-island model has lysolipid aggregated in the middle of the structure. The system is comprised of 10 percent lysolipid and 90 percent Dipalmitoyl Phosphatidyl Choline (DPPC). MonoPalmitoyl Phoshatidyl Choline (MPPC) is used as lysolipid. The changes in structure through the phase transition are investigated.
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ItemReview study on left atrial appendage occlusion and current implant devices(Georgia Institute of Technology, 2014-05-05) Moon, Young SukStroke and heart-related diseases are one of the leading causes of deaths in United States. There are many factors that may cause stroke, and left atrial appendage coagulation is one of them. Left atrial appendage coagulation is a coagulation of blood inside the left atrial appendage caused by atrial fibrillation, not rhythmical contraction of your heart muscle. For left atrial appendage, not like other heart defects, anti-coagulant currently is only solution to solve this problem. There isn’t any implant device solution specific for left atrial appendage occlusion. However, there are some devices that are currently going through FDA approval process. These are Watchman and Lariat. According to interviews performed with cardiac specialists throughout Atlanta, they are emphasizing three major factors. They are stability, customizability, and full occlusion. Limitations of Watchman and Lariat are customizability and full occlusion. To satisfy all three factors and to improve from Lariat and Watchman, Flow Medical has come up with innovative left atrial appendage occlusion balloon.