Computer simulation of the inclusion of hydrophobic nanoparticles into a lipid bilayer. 2010

Yang Li, and Ning Gu
State Key Laboratory of Bioelectronics and Jiangsu Laboratory for Biomaterials and Devices, Southeast University, Nanjing, 210009, P. R. China.

Understanding influences of nanoparticle (NP) inclusions into a lipid membrane is important in a variety of areas including biological systems and pharmacology. However, the inhomogeneous nature of lipid bilayers on a nanometer length scale complicates experimental studies of membrane inclusion. Here, we have performed coarse-grained molecular dynamics simulations aimed at the influence of the hydrophobic NPs inclusion into the lipid bilayer (dipalmitoylphosphatidylcholine or DPPC bilayer). The immersion of a nanoparticle into the hydrophobic core of the membrane has been observed in the simulation. To gain more insight in the inclusion, we have obtained free energy, entropy, enthalpy, and heat capacity profiles based on umbrella sampling calculations. These results show the inclusion process is driven by the co-action of entropy and enthalpy, which is consistent with some experimental and theoretical observations. Those results could be applied in the design of specific nanoparticles for various biomedical applications.

UI MeSH Term Description Entries
D008051 Lipid Bilayers Layers of lipid molecules which are two molecules thick. Bilayer systems are frequently studied as models of biological membranes. Bilayers, Lipid,Bilayer, Lipid,Lipid Bilayer
D003198 Computer Simulation Computer-based representation of physical systems and phenomena such as chemical processes. Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D013816 Thermodynamics A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed) Thermodynamic
D053758 Nanoparticles Nanometer-sized particles that are nanoscale in three dimensions. They include nanocrystaline materials; NANOCAPSULES; METAL NANOPARTICLES; DENDRIMERS, and QUANTUM DOTS. The uses of nanoparticles include DRUG DELIVERY SYSTEMS and cancer targeting and imaging. Nanocrystalline Materials,Nanocrystals,Material, Nanocrystalline,Materials, Nanocrystalline,Nanocrystal,Nanocrystalline Material,Nanoparticle

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