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Algorithmic Challenges in Computational Molecular Biophysics

✍ Scribed by Tamar Schlick; Robert D Skeel; Axel T Brunger; Laxmikant V Kalé; John A Board Jr.; Jan Hermans; Klaus Schulten

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
437 KB
Volume
151
Category
Article
ISSN
0021-9991

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✦ Synopsis

A perspective of biomolecular simulations today is given, with illustrative applications and an emphasis on algorithmic challenges, as reflected by the work of a multidisciplinary team of investigators from five institutions. Included are overviews and recent descriptions of algorithmic work in long-time integration for molecular dynamics; fast electrostatic evaluation; crystallographic refinement approaches; and implementation of large, computation-intensive programs on modern architectures. Expected future developments of the field are also discussed.

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