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International Journal of High Performance Computing Applications
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Solution Structure of Taxol Determined Using a Novel Feedback-Scaling Procedure for Noe-Restrained Molecular Dynamics

Raul E. Cachau

NATIONAL CANCER INSTITUTE FREDERICK CANCER RESEARCH AND DEVELOPMENT CENTER FREDERICK, MARYLAND 21702

Rick Gussio

NATIONAL CANCER INSTITUTE FREDERICK CANCER RESEARCH AND DEVELOPMENT CENTER FREDERICK, MARYLAND 21702

John A. Beutler

NATIONAL CANCER INSTITUTE FREDERICK CANCER RESEARCH AND DEVELOPMENT CENTER FREDERICK, MARYLAND 21702

Gwendolyn N. Chmurny

NATIONAL CANCER INSTITUTE FREDERICK CANCER RESEARCH AND DEVELOPMENT CENTER FREDERICK, MARYLAND 21702

Bruce D. Hilton

NATIONAL CANCER INSTITUTE FREDERICK CANCER RESEARCH AND DEVELOPMENT CENTER FREDERICK, MARYLAND 21702

Gary M. Muschik

NATIONAL CANCER INSTITUTE FREDERICK CANCER RESEARCH AND DEVELOPMENT CENTER FREDERICK, MARYLAND 21702

John W. Erickson

NATIONAL CANCER INSTITUTE FREDERICK CANCER RESEARCH AND DEVELOPMENT CENTER FREDERICK, MARYLAND 21702

The increasing availability of high-performance com puters makes it possible to treat larger systems in shorter computing times. However, a more challeng ing aspect of the availability of larger and faster com puters is the exploration of alternative algorithms. This is especially important in view of new computer archi tectures. In this work we describe a novel technique for feedback-scaling individual NOE distance restraints during molecular-dynamics-simulated annealing ex periments.

International Journal of High Performance Computing Applications, Vol. 8, No. 1, 24-34 (1994)
DOI: 10.1177/109434209400800104
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