Informatics, Modeling & Simulation – Page 35

Molecular Simulation of the Nanoscale Water Confined between an Atomic Force Microscope Tip and a Surface

Choi H.J., Kim J-Y, Hong S.D., Ha M.Y., Jang J., Pusan National University, KR

Under ambient humidity, water condenses as a meniscus between an atomic force microscope (AFM) tip and a surface, giving rise to a strong capillary force on the tip. We performed a molecular dynamics simulation of [...]

Computations on (Li)x@C60

Slanina Z., Nagase S., Institute for Molecular Science, JP

Li@C60 and Li@C70 can be now produced by the low-energy bombardment method in bulk amounts and thus, their computations at higher levels of theory are also of interest. In the report, the computations are carried [...]

DNA Mechanical Properties: Formulation and comparison with experiments

Dalir H., Nisisako T., Yanagida Y., Hatsuzawa T., Tokyo Institute of Technology, JP

The DNA molecule is the primary genetic material of most organisms. It is a double-helical biopolymer in which two chains of complementary wind around a common axis to form a double-helical structure. This paper aims [...]

Direct Numerical Simulation of Carbon Nanofibre Composites:

Yamanoi M., Maia J.M., University of Minho, PT

For functional applications of carbon nanotube and carbon nanofibre as composites, technologies of how to control orientation, dispersion and distribution are important would be a break-through if they were developed. So far, most of the [...]

Assembly of Nanoscale Scaffolds from Peptide Nucleic Acids (PNA)

Husk Jr. T., Bergstrom D.E., Purdue University, US

Deoxyribonucleic acid or DNA has been demonstrated to be a useful scaffold for self-assembling nanomaterials. Peptide nucleic acids, or PNA, which retains the nucleic acid bases adenine, cytosine, guanine, and thymine on a pseudo-peptide backbone [...]

Quantitative Analysis of HBV Capsid Protein Geometry Based Upon Computational Nanotechnology

Soundararajan H.C., Sivanandam M., Sri Venkateswara College of Engineering, IN

Computational biology is an interdisciplinary field that applies the techniques of computer science, functional mathematics and statistics to address problems inspired by biology. Numerous studies have shown that structure of proteins contribute towards their functionality [...]

Molecular dynamic simulations of bio-nanocomplexes involfing LDH nanoparticles and short-strand DNA/RNA

Tran P., Wong Y., Lu G.Q., Smith S.C., University of Queensland, AU

A variety of organic structures can be intercalated into layered double hydroxides (LDH) structures, making LDH nanoparticles highly promising vehicles for drug delivery and gene therapy applications. The nature of the interactions between DNA (or [...]

Towards rational de novo design of peptides for inorganic interfaces

Biggs M.J., University of Edinburgh, UK

Proteins at inorganic interfaces occur across science, technology and nature – protein arrays, prostheses such as stents and artificial heart valves, biomimetic assembly of nanoparticles, and anti-freeze proteins are just a few examples from many. [...]

Numerical Simulation of Polymer Phase Separation on a Patterned Substrate with Nano Features

Shang Y., Wei M., Kazmer D., Mead J., Barry C., University of Massachusetts-Lowell, US

Phase separation of an asymmetric immiscible binary polymer system in an elastic field with the existence of a heterogeneously functionalized substrate surface was numerically studied in 2D and 3D. An unconditionally stable method for time [...]

Computational Modeling of Ligands for Water Purification Nanocoatings

Vanka K., Houndonougbo Y., Lien N.R., Harris J.M., Farmen L.M., Johnson D.W., Laird B.B., Thompson W.H., University of Kansas, US

Electronic structure and molecular dynamics calculations are being used to investigate ligand-based nanocoatings for use in drinking water purification applications. The aim is to use computational chemistry to aid in the development of design principles [...]