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Glenn
Murray
Assistant Research Professor
BS
Grinnell College
MS, PhD Colorado State University
Cheminformatics
Research
Description
I have been working in the field of cheminformatics and in particular,
cheminformatics tools. While digital computing has filtered through the
sciences in the past decades there has been relatively little advancement
in the ease of use for these tools for production engineers. In particular
there is much to learn and do in applying modern languages (e.g., Java)
and technologies (e.g., web services) to these problems.
OpenChem Workbench
OpenChem Workbench is an enterprise software suite designed for creating, saving,
searching, and exchanging chemical data. It uses existing tools (NIST, Gaussian,
CHEMKIN) and its own (easy molecule building, mechanism management, group additivity,
etc.). More information is available at openchemwb.sourceforge.net.
Polymer Monte Carlo Simulation and High Performance Java
Monte Carlo simulations are an important tool molecular dynamics problems. Working
with Dr. David Wu and others I have created a Monte Carlo simulator in Java using
XML data persistence. A C++ version has also been implemented for commercial
use.
Flame combustion image analysis
As part of the CSM CCACS Water Mist project I have used MATLAB to build a gui
tool for analyzing sequences of digital images to determine speed and rates of
burn, etc.
Contact
Information
Glenn Murray
Chemical Engineering Department
Colorado School of Mines
Golden, CO 80401
Office: (303) 273-3873
FAX: (303) 273-3730
