Papers – Page 17 – TechConnect Briefs

New Materials Design.Free-Base Porphyrin and Its Meso-Tetrahalogenated Derivatives

Nguyen K.A., Pachter R., Air Force Research Laboratory, US

Ab initio electronic structure theory has been applied to predict the structures and electronic spectra of free-base porphyrin (PH2) and its meso-tetrahalogenated derivatives (m-PX8H2, X = F, Cl, Br). Structures, singlet-triplet energy gaps, and electronic [...]

Template Recognition of Organosiloxane Stereoregular Macrocycles. Computational and Experimental Modeling of Sol-Gel Systems Formation

Timofeeva T.V., Clark R.D., Shchegolikhina O.I., Allinger N.L., New Mexico Highlands University, US

Recently a series of cage-like organometalla-siloxanes (OMS) were synthesized, isolated, and chara terized by single crystal X-ray analysis. Synthesis of these compounds resemble processes which occur during sol gel structure formation. The main attractive feature [...]

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 [...]

Biotechnology, Drug Discovery, and Biomedical Research In Silico: The State of the Art

Bussiere D.E., Abbott Laboratories, US

During the last two decades, new techniques and advancements have added layers of complexity to the research done in biotechnology, drug discovery, and biomedical research. Many of the techniques developed have been computational in nature: [...]

State of the Art and Trends in Power Integration

Sanchez J.-L., LAAS/CNRS, FR

A review of some approaches currently used to integrate power electronic functions is presented. In the field of power electronic, semiconductor devices are used in energy control and conversion circuits. The power function (switching or [...]

The Art of Modeling Coupled-Field Effects in Microdevices and Microsystems

Wachutka G., Münich University of Technology, DE

The rapid progress in microsystems technology is increasingly supported by MEMS-specific modeling methodologies and dedicated simulation tools. These do not only allow the visualization of fabrication processes and operational principles, but they also assist the [...]