US – Page 433 – TechConnect Briefs

Molecular, Surface and Continuum Issues in the Capture of Bacteria Particles by Solid Aerosols

Kohlberg I., Boezer G., Greer W., Good R., Institute for Defense Analyses, US

In this study, we develop the design parameters required to remove airborne biological particles by impact with scavenging aerosols. The conditions for capturing air-borne biological particles for a head-on collision are deter-mined as a function [...]

Structure-function study of Porins

Chen D.P., Tang J., Eisenberg R.S., Rush Medical College, US

Single channel current-voltage (IV) relations were measured from proteins that form channels across the outer membranes of Gram-negative bacteria-porins and their mutants in solutions of KCl. The wild-type porins and some of their specific mutants [...]

Combining Computational Chemistry and Computational Electronics to Understand Protein Ion Channels

van der Straaten T., Varma S., Chiu S-W, Tang J., Aluru N.R., Eisenberg R.S., Ravaioli U., Jakobsson E., University of Illinois, US

Nanoscale computational engineering can be achieved by combining atomic and molecular scale methods of computational chemistry with coarser-grained continuum theories used in computational electronics. Each computational discipline is quite different; yet both must give the [...]

Structure and Environment Influence in DNA Conduction

Adessi Ch., Walch S., Anantram M.P., NASA Ames Research Center, US

Results for transmission through poly(G) DNA molecules are presented. We show that a modification of the rise of a B-DNA form can induce a shift of the conduction channel toward the valence one. We clearly [...]

Towards a Reliable Model of Ion Channels: Three-dimensional simulation of ionic solutions

Saraniti M., Wigger S., Schuss Z., Eisenberg R.S., Illinois Institute of Technology, US

Ion channels play a crucial role in the physiology of complex biological systems because of their influence on the electrical equilibrium between the cells and their environment. From an engineering viewpoint, ion channels will be [...]

Docking and Drug Discovery

Irwin J., Lorber D.M., McGovern S.L., Wei B., Shoichet B.K., Northwestern University, US

Molecular docking screens large databases of small molecules by orienting and scoring them in the binding site of a protein. Top-ranked molecules may be tested for binding affinity in vitro, and may become lead compounds, [...]

Biotechnology and Drug Discovery: Two Years Into the Third Millennium

Bussiere D., Krause K., Chiron Corporation, US

The field of drug discovery is extremely complex and ever changing, with new methodologies and technologies being introduced constantly. The following paper provides an introduction to the field as well as the cutting-edge work being [...]

Computer Program Simulation of Protein Sturcture and Theory of Mechanic Force for Protein Folding II

Lu K.U., California State University, US

In the previous paper [21], we have worked out the calculation of the coordinates of the atoms in polypeptide chain, and the mathematical procedures for computing the coordinates of atoms of the alpha helices and [...]

Competitive Template Analysis of the Fast Messy Genetic Algorithm When Applied to the Protein Structure Prediction Problem

Day R.O., Zydallis J.B., Lamont G.B., Air Force Institute of Technology, US

The Protein Structure Prediction (PSP) problem is a Grand Challenge problem among biochemists, computer scientists and engineers alike. Solving this problem involves correctly predicting the geometrical conformation of a fully folded protein. This paper focuses [...]

Solving the Protein Structure Prediction Problem Through a Multiobjective Genetic Algorithm

Day R.O., Zydallis J.B., Lamont G.B., Pachter R., Air Force Institute of Technology, US

The Protein Structure Prediction (PSP) problem is a Grand Challenge problem among biochemists, computer scientists and engineers alike. Solving this problem involves correctly predicting the geometrical conformation of a fully folded protein. This paper focuses [...]