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1/5
Soft Matter - Volume 6 No.7, 2010 |
Amphiphilic block copolymers of suitable proportions can self-assemble into surprisingly long and stable worm-like micelles, but the intrinsic polydispersity of polymers as well as polymer blending efforts and the increasing use of degradable chains all raise basic questions of curvature-composition coupling and morphological stability of these high curvature assemblies. Molecular simulations here of polyethylene glycol (PEG) based systems show that a systematic increase in the hydrated PEG fraction, in both monodisperse and binary blends, induces budding and breakup into spherical and novel "dumbbell" micelles-as seen in electron microscopy images of degradable worm-like micelles.
2/5
F.A. Carey, R.M. Giuliano, Organic Chemistry, 8th Edition |
"Chemistry creates its own object. This creative ability, similar to an art, is the main feature that distinguishes chemistry from the natural and humanitarian sciences." - Marcellin Berthelot (1827-1907)
This quote from the French chemist Berthelot is illustrated by our cover, which depicts a single-stranded DNA-carbon nanotube (CNT) hybrid. This material was modeled and synthesized by Robert R. Johnson, A. T. Charlie Johnson, and Michael L. Klein at the University of Pennsylvania. The combination of an inorganic nanomaterial such as a carbon nanotube with a biomolecule, while unheard of in nature, opens the possibility of creating new materials with novel properties for applications in biology and chemistry. DNA-CNT hybrids have remarkable properties that are useful in CNT sorting, chemical sensing, and the detection of DNA hybridization.
3/5
Small - Volume 6 No.1, 2010 |
The interactions between DNA bases and carbon nanotubes (CNTs) govern the self-assembly of DNA-CNT hybrids (see image), a novel class of nanomaterials with many applications in nanotechnology. The free-energy calculations presented here reveal the importance of van der Waals and electrostatic interactions, solvent-mediated effects, and entropy in base-CNT binding and provide a better understanding of these hybrid nanomaterials.
4/5
NCSA Access Magazine - Fall 2009 |
Snapshot of a self-assembled elongated micelle of non-ionic surfactant molecules (penta-(ethyleneglycol)-dodecylether, C12E5) in water simulated with coarse grain molecular dynamics. Surfactants are used in a large variety of applications. Structures like micelles and vesicles form and can trap or protect other materials. Researchers at Temple University model these structures on NCSA’s Abe and Lincoln supercomputers.
5/5
Journal of Physical Chemistry B - Volume 111 No. 34, 2009 |
A nanobiosensor consisting of a single-walled carbon nanotube (gray cylinder) covalently attached to the coxsackie-adenovirus receptor (green). This complex can detect the presence of the adenovirus by specifically binding the Knob protein domain (orange) located on the virus capsid. Computer simulations have shed light on the physics of this nanoscale device and provide a means to rationalize the design of similar biosensors.
Soft Matter - Volume 6 No.7, 2010 |
Amphiphilic block copolymers of suitable proportions can self-assemble into surprisingly long and stable worm-like micelles, but the intrinsic polydispersity of polymers as well as polymer blending efforts and the increasing use of degradable chains all raise basic questions of curvature-composition coupling and morphological stability of these high curvature assemblies. Molecular simulations here of polyethylene glycol (PEG) based systems show that a systematic increase in the hydrated PEG fraction, in both monodisperse and binary blends, induces budding and breakup into spherical and novel "dumbbell" micelles-as seen in electron microscopy images of degradable worm-like micelles.
F.A. Carey, R.M. Giuliano, Organic Chemistry, 8th Edition |
"Chemistry creates its own object. This creative ability, similar to an art, is the main feature that distinguishes chemistry from the natural and humanitarian sciences." - Marcellin Berthelot (1827-1907)
This quote from the French chemist Berthelot is illustrated by our cover, which depicts a single-stranded DNA-carbon nanotube (CNT) hybrid. This material was modeled and synthesized by Robert R. Johnson, A. T. Charlie Johnson, and Michael L. Klein at the University of Pennsylvania. The combination of an inorganic nanomaterial such as a carbon nanotube with a biomolecule, while unheard of in nature, opens the possibility of creating new materials with novel properties for applications in biology and chemistry. DNA-CNT hybrids have remarkable properties that are useful in CNT sorting, chemical sensing, and the detection of DNA hybridization.
Small - Volume 6 No.1, 2010 |
The interactions between DNA bases and carbon nanotubes (CNTs) govern the self-assembly of DNA-CNT hybrids (see image), a novel class of nanomaterials with many applications in nanotechnology. The free-energy calculations presented here reveal the importance of van der Waals and electrostatic interactions, solvent-mediated effects, and entropy in base-CNT binding and provide a better understanding of these hybrid nanomaterials.
NCSA Access Magazine - Fall 2009 |
Snapshot of a self-assembled elongated micelle of non-ionic surfactant molecules (penta-(ethyleneglycol)-dodecylether, C12E5) in water simulated with coarse grain molecular dynamics. Surfactants are used in a large variety of applications. Structures like micelles and vesicles form and can trap or protect other materials. Researchers at Temple University model these structures on NCSA’s Abe and Lincoln supercomputers.
Journal of Physical Chemistry B - Volume 111 No. 34, 2009 |
A nanobiosensor consisting of a single-walled carbon nanotube (gray cylinder) covalently attached to the coxsackie-adenovirus receptor (green). This complex can detect the presence of the adenovirus by specifically binding the Knob protein domain (orange) located on the virus capsid. Computer simulations have shed light on the physics of this nanoscale device and provide a means to rationalize the design of similar biosensors.
This is a video produced by Nvidia to showcase the application of GPGPUs for coarse grain molecular dynamics research in the Klein group. For more details, please see the related press release from Nvidia, and the research pages describing our work on coarse grain models and GPGPU programming.
This video shows the spontaneous self-assembly of dendrimeric surfactant molecules in water studied with coarse grain molecular dynamics. The specific molecule shown in this example was designed to self-assemble fast and produce very stable bilayers.
This video shows the self-assembly of octa-(ethyleneglycol)-docecylether, the non-ionic surfactant, in water from an initial random configuration into a regular structure of spherical micelles by coarse grain molecular dynamics. These polyetheleneglycol (PEG) surfactants can be used in household products like detergents, but also to help crystallize membrane proteins for X-ray structure analysis, and to form liposomes for drug delivery
This video shows the self-assembly of a DNA carbon nanotube hybrid.