Solution Structure of Taxol Determined Using a Novel Feedback-Scaling Procedure for Noe-Restrained Molecular Dynamics
- 1 March 1994
- journal article
- research article
- Published by SAGE Publications in The International Journal of Supercomputer Applications and High Performance Computing
- Vol. 8 (1) , 24-34
- https://doi.org/10.1177/109434209400800104
Abstract
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.Keywords
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