【摘 要】
：
Nanoparticles have broad applications in bio-sensing, cellular imaging and intracellular delivery of various cargoes, such as DNAs, siRNAs, and drug molecules.Their interactions with membranes form th
【机 构】
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Biophysics,Molecule dynamics simulation,the Chinese University of Hong Kong,Hong Kong
【出 处】
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8th IUPAP International Conference on Biological Physics(第八届
论文部分内容阅读
Nanoparticles have broad applications in bio-sensing, cellular imaging and intracellular delivery of various cargoes, such as DNAs, siRNAs, and drug molecules.Their interactions with membranes form the basis of endocytosis, which is the major route of their cellular entrance.In recent years, nanoparticle-membrane interactions have been increasingly studied with molecular dynamics (MD) simulations.Here, we report our MD studies on nanodiamonds (NDs), which are nanoscale diamond particles with applications in drug delivery, ultrasensitive biosensing, as well as long-term tracking.Our goal is to determine molecular details of ND-membrane interactions, with a focus on the effect of shape and surface functionalization.Altogether 2 microseconds of umbrella sampling are performed to obtain the potential of mean force as NDs approach a POPC bilayer.Results of our calculation indicate that the negatively charged nanodiamonds associate favorably with the membrane, during which their shape plays a key role in determining the location of the free energy minima, while their surface functionalization modulates the depth of the minima.
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