Tamar Schlick, Robert Skeel, Axel Brünger, Laxmikant Kalé, John A. Board
Jr., Jan Hermans, and Klaus Schulten.
Algorithmic challenges in computational molecular biophysics.
Journal of Computational Physics, 151:9-48, 1999.
SCHL99A 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 evaluations, crystallographic refinement approaches, and implementaiton of large, computer-intensive programs on modern architectures.
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