Algorithmic Challenges in Computational Molecular Biophysics
| Tamar Schlick | Robert Skeel | Axel Brunger | Laxmikant Kale | John Board Jr. | Jan Hermans | Klaus Schulten
Journal of Computational Physics 1999
Publication Type: Paper
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Abstract
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.
TextRef
Tarmar Schlick and Robert Skeel and Axel Brunger and Laxmikant Kale and John A.Board Jr and Jan Hermans and Klaus Schulten, "Algorithmic Chanllenges in Computational Molecular Biophysics", Journal of Computational Physics, vol. 151, 1999, pp. 9-48.
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