Planaria-Software.com
Title
ArgusLab Molecular Modeling and Drug Docking Software
Description
At Planaria, he authored the ArgusLab molecular modeling program currently used by more than 20,000 scientists and students worldwide.
As a Chief Research Scientist for the Department of Energy at Pacific Northwest National Laboratory, he developed new algorithms for modeling solvent effects by combining quantum mechanics with classical mechanics. These methods were used to simulate molecules that sequester radionuclides from complex waste. He also developed genetic algorithm approaches for automating the design of molecules with targeted properties.
As a Staff Scientist at Brookhaven National Laboratory, he was one of the first to apply quantum mechanics to study the photochemistry of the entire bacterial photosynthetic reaction center and explain the photochemistry of the bacteriochlorophyll-b dimer that initiates the primary photochemical event.
Selected publications & presentations:
Poster Presentation: Molecular docking using ArgusLab: An efficient shape-based search algorithm and the AScore scoring function. Fall 2004 ACS meeting, Philadelphia, August, 2004.
Languages
English
Contact
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