@article{f57f6635ad084f4baf8a1c21dc6c3fd7,
title = "Supercomputer Applications in Molecular Modeling",
author = "Gund, {Tamara M.}",
note = "Funding Information: There are presently five national supercomputer centers supported by the National Science Foundation and at least six private centers supported by the various states, industries, and universities. The national centers are available to the academic community for a reasonable cost; mostly by grants obtained either through the centers themselves or directly from the National Science Foundation. The hardware for most centers includes Cray, ETA 10, Cyber 205, and IBM 3090 computers. The software available for drug design and molecular modeling includes molecular mechanics, quantum mechanics, molecular dynamics, and conformation and statistical data generating packages, as well as biological data and x-ray structural bases. Table I gives a brief outline of the five national and one private supercomputer centers, and the hardware and software that is available for modeling. Industrial collaborators may access the supercomputers as well, but their charges are different and have to be negotiated with the various centers. Some companies are starting to buy their own super-and mini-supercomputers. Mini-supercomputers are becoming widely used. Some of the most popular mini-supercomputers include those made by Alliant, Convex, Multi-flow, and others. Since better and faster graphics are needed especially for moving solid objects, graphics supercomputers have been developed. Some popular systems include Ardent, Stellar, Apollo, Silicon Graphics, Sun, and others. The graphics supercomputing workstations are mostly used for molecular dynamics applications. Some of the software used includes Charmm from Polygen, Discover from Biosym, Amber from University of California San Francisco. and Gromos from Gunsteren.",
year = "1988",
month = dec,
doi = "10.1109/51.20376",
language = "English (US)",
volume = "7",
pages = "21--26",
journal = "IEEE Engineering in Medicine and Biology Magazine",
issn = "0739-5175",
publisher = "Institute of Electrical and Electronics Engineers Inc.",
number = "4",
}