CA – Page 15 – TechConnect Briefs

3D Molecular Theory of Solvation Coupled with MD for Nanomedical Sciences

Kovalenko A., National Institute for Nanotechnology, CA

We have coupled the statistical-mechanical, molecular theory of solvation (a.k.a. 3D-RISM-KH) with molecular dynamics (MD) simulation in the Amber molecular dynamics package to contract solvent degrees of freedom. This included a number of accelerating schemes [...]

3D-RISM-KH approach for biomolecular modeling at nanoscale: Thermodynamics of fibril formation and beyond

Blinov N., Dorosh L., Wishart D., Kovalenko A., University of Alberta/National Institute for Nanotechnology, CA

As an alternative to the conventional solvation models, we propose to use the three-dimensional molecular theory of solvation (3D-RISM-KH approach) as an essential part of a multiscale approach for nanomedical applications. Based on the rigorous [...]

Enhanced Cytotoxicity of Doxorubicin Conjugated to Ultrasmall Au Nanoparticles

Zhang E., Ntumba K., Nadeau J., McGill University, CA

In this study we find that ultra-small (mean diameter, 2.8 nm) Au nanoparticles conjugated to doxorubicin (Au-Dox) are up to five-fold more cytotoxic to B16 melanoma cells than Dox alone. The particles enter the cell [...]

SiCN nanomechanical resonators for array-based biosensor applications

Guthy C., Singh A., Tanha J., Evoy S., University of Alberta, CA

Rapid, sensitive and inexpensive analysis of biological molecules is of great importance to many biomedical applications, such as disease detection and monitoring, drug discovery, detection of pathogens, etc. Mechanical resonators have been demonstrated as highly [...]

Label-free, Fluorescenece Detection of DNA Nanoparticle Scaffolds

Kell A.J., Tan S., Charlebois I., Boissinot M., Simard B., National Research Council, CA

We have developed a nanoparticle-based DNA biosensor that can detect unlabelled ssDNA with good sensitivity (picomolar concentrations). The biosensor makes use of the optical changes of a cationic polymer interacting with ssDNA versus that of [...]

Nano Crystalline Cellulose – Optical and Structural Properties by Molecular Dynamic Simulations

Kadiri Y., Simon D., Picard G., Ghozayel F., Lebreux J.-D., Ahuntsic College, CA

Structural and optical properties of Nano Crystalline Cellulose (NCC) in liquid solutions and in nematic films were investigated by large-scale molecular dynamics (MD) simulation using empirical Coulombian interaction potentials. The latter was modified by taking [...]

3D Molecular Theory of Solvation for Nanochemistry in Solution

Kovalenko A., National Institute for Nanotechnology, CA

Predictive molecular modeling of nanosystems in solution, important in many applications, requires long-time description of millions molecules, which is by far not feasible with ab initio methods, challenging for molecular simulations, and problematic for continuum [...]

Application of Computational Chemistry to Nanotechnological Problems

Gusarov S., Kovalenko A., National Institute for Nanotechnology, CA

Computer modeling and simulation are crucial in understanding and controlling structure-property relations by explaining experimental data and by revealing critical conceptual issues about the underlying mechanisms whose resolution requires excessive experimentation. There is a great [...]

The concept of a representative atomic volume for a grain

Gubanov A., Vinogradov O., University of Calgary, CA

The approach in this project is to identify a Representative Atomic Volume (RAV) for a polycrystal grain, namely such grain sizes that the stress-strain relationship remains the same if the number of grains is fixed [...]

Comparing the Effect of 2nd Row Dopants on the Carbon Support to improve Pt Catalytic Activity and Durability

Groves M.N., Chan A.S.W., Malardier-Jugroot C., Jugroot M., Malardier-Jugroot C., Royal Military College of Canada, CA

This work outlines improvements to the Pt catalyst durability and activity by modifying the carbon catalyst support for use in the proton exchange membrane fuel cell. Computational methods have shown that nitrogen and boron dopants [...]