molecular modeling – TechConnect Briefs

Surface Structure of the drug delivery liposome

Magarkar A., University of Helsinki, FI

The criteria for effectiveness of drug delivery liposomes (DDLs) are structural stability, site specific targeting, and lifetime in the bloodstream. Often to increase the lifetime in bloodstream DDL is coated with poly ethylene glycol (PEG). [...]

Bionanobots for drug delivery

Aurelio C. Pacheco M., PUC/RIO, BR

This paper describes simulations of dendrimers of generation 4, for the transport of drugs to combat tuberculosis. One of the main causes of death in patients who have HIV. We used molecular modeling of large [...]

Calculated Production Yields in Metallofullerene Series

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

The paper reports computations for all lanthanoids L on their encapsulation into the only C74 IPR (isolated pentagon rule) cage (L@C74), for Z@C82 based on encapsulation into the IPR C2v C82 cage, and also for [...]

Computed Metallofullerene Yields in the X@C74 and Z@C82 Series

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

A series of metallofullerene formations X@Cn with one common cage Cn and variable encapsulated metals X is treated. The equilibrium composition of the reaction mixture is controlled by the encapsulation equilibrium constants and the saturated [...]

A Multiscale Modeling Approach for Microelectronic Packaging Applications

Iwamoto N., Hölck O., Noijen S., Wunderle B., Todd S., Honeywell Specialty Materials, US

With increasing complexity of the systems and ongoing miniaturization, structural dimensions cross over from the micro- to the nanoscale. At this scale, conventional simulation methods are overtaxed: On the one hand, the continuum approach fails [...]

Computations on Encapsulations of Lanthanides into C74

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

While the empty C74 fullerene has still not been available, various related C74-based metallofullerenes have been known and studied vigorously like Ca@C74, Sm@C74, Sr@C74, Ba@C74, La@C74, Eu@C74, Yb@C74, Sc2@C74 or Er3@C74. This contributions will deal [...]

DFT Calculation of interaction energies in model alanine and valine using different Basis sets

Singh J., Singh S.C., Singh J., Singh S.C., Allahabad University, IN

Alanine and valine are the most important primary amino acids and take important roles in the protein, DNA, RNA and other biological molecular synthesis. Computational approaches to solve the complex problem in material science and [...]

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 [...]

Fast Density-Functional-Theory Calculation With Q-Chem Program

Kong J., Brown S.T., Fusti-Monlar L., Shao Y., Q-Chem Inc., US

DFT (Density functional Theory) is an essential tool in the molecular modeling, especially for studies in biology and nanotechnology. A new algorithm is presented to improve the efficiency of the computation of exchange-correlation contributions, a [...]

Characterization of a Solid State DNA Nanopore Sequencer using Multi-Scale (Nano-to-Device) Modeling

Jenkins J.W., Sengupta D., Sundaram S., CFD Research Corporation, US

The rapid convergence of nanotechnology and biotechnology has generated a need for design tools that can incorporate sufficiently detailed models of the nanoscale molecular phenomena with overarching transport and related effects in microfluidic devices. Currently, [...]