Biomaterials – Page 130 – TechConnect Briefs

Molecular Dynamics Studies on Folic Acid and Fluorescein-Derivatized PAMAM Dendrimers

Lee I., Athey B.D., Wetzel A.W., Baker Jr. J.R., University of Michigan, US

Molecular dynamics simulations on PAMAM dendrimers were performed to design and optimize the condition for cancer cell targeting and imaging. Folic acid and fluorescein-conjugated dendrimers with a primary amine surface group (without capping) and with [...]

Stochastic Simulations of Cell-Cell Signalling in Hepatocytes

Gracheva M.E., Toral R., Gunton J.D., Lehigh University, US

We present results of a Monte Carlo simulation of stochastic effects for two models of intercellular calcium wave propagation in rat hepatocytes. Both models involve gap junction diffusion by a second messenger. In general taking [...]

Model of Photovoltage Response of Bacteriorhodopsin in PVA Films

Frydrych M., Lensu L., Aschi C., Parkkinen J., Parkkinen S., Parkkinen J., Parkkinen S., Jaaskelainen T., Lappeenranta University of Technology, FI

Bacteriorhodopsin (BR) is a light-transducing protein contained in a purple membrane of microorganism Halobacterium salinarium. Natural function of BR is to act as a light-driven proton pump in energy balancing mechanism of the bacterium. Numerous [...]

Applications of the Structural Comparison Algorithm for Simulated Annealing Optimizations and Stochastic Simulations

Curotto E., Beaver College, US

The use of a structural comparison algorithm as a potential energy surface attractor map is introduced. The numerical procedure determines if two structures of a Xn and Xn-YZ species are identical from the respective Cartesian [...]

Computational Biology and Molecular Design

Towards the Reconstruction of Gene Regulatory Networks

Tobin F.L., Damian-Iordache V., Greller L.D., SmithKline Beecham, US

Gene expression data in biology is becoming important as the amount and quality of the data rapidly increases. However, the amount generated can be daunting and its direct interpretation is often difficult. The interaction of [...]

3D Protein Databases Integrated with Genomic and Chemical Data

Edwards D., Yan L., Olszewski K., Donlan M., MSI, US

The function of a protein is determined more directly by its three-dimensional structure than its sequence, it is therefore particularly useful to know the structure of a protein. This has been demonstrated by the many [...]

Structural Genomics and Automated X-ray Crystal Structure Solution

Terwilliger T.C., Berendzen J., LANL, US

Rapid advances in genomic sequencing are changing the focus and pace of structural biology, shifting from a reductionist approach to a broad view of all the pieces that come into play in a cell or [...]

Global Description of Amino Acid & Nucleotide Sequences: Application to Predicting Protein Folds, Intron-Exon Discrimination, & RNA Gene Identification

Dubchak I., Holbrook S.R., Muchnik I., Lawrence Berkeley National Laboratory, US

General global sequence descriptors have been developed which proved to be widely applicable to the prediction of properties of biological genes and gene products. These descriptors include composition, transition, and distribution of defined attributes in [...]

Exploring the Universe of Organic Molecules for Potent New Drugs

Bohacek R., McMartin C., Glunz P., Ripka A., Rich D.H., Ariad Pharmaceuticals, US

It has been estimated that the number of molecules with 30 atoms that can be constructed from carbon, oxygen, nitrogen, and sulfur is in excess of 10e60 [1]. The daunting challenge of the medicinal chemist [...]