Algorithmic Challenges in Computational Molecular Biophysics

Tamar Schlick, Robert D. Skeel, Axel T. Brunger, Laxmikant V. Kalé, John A. Board, Jan Hermans, Klaus Schulten

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)9-48
Number of pages40
JournalJournal of Computational Physics
Volume151
Issue number1
DOIs
StatePublished - May 1 1999

Fingerprint

Biophysics
biophysics
Molecular dynamics
Electrostatics
electrostatics
molecular dynamics
evaluation
simulation

Keywords

  • Biomolecular simulations
  • Crystallographic refinement
  • Fast electrostatics
  • High-performance platforms
  • Long-time integration
  • Molecular dynamics

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

Schlick, T., Skeel, R. D., Brunger, A. T., Kalé, L. V., Board, J. A., Hermans, J., & Schulten, K. (1999). Algorithmic Challenges in Computational Molecular Biophysics. Journal of Computational Physics, 151(1), 9-48. https://doi.org/10.1006/jcph.1998.6182

Algorithmic Challenges in Computational Molecular Biophysics. / Schlick, Tamar; Skeel, Robert D.; Brunger, Axel T.; Kalé, Laxmikant V.; Board, John A.; Hermans, Jan; Schulten, Klaus.

In: Journal of Computational Physics, Vol. 151, No. 1, 01.05.1999, p. 9-48.

Research output: Contribution to journalArticle

Schlick, T, Skeel, RD, Brunger, AT, Kalé, LV, Board, JA, Hermans, J & Schulten, K 1999, 'Algorithmic Challenges in Computational Molecular Biophysics', Journal of Computational Physics, vol. 151, no. 1, pp. 9-48. https://doi.org/10.1006/jcph.1998.6182
Schlick, Tamar ; Skeel, Robert D. ; Brunger, Axel T. ; Kalé, Laxmikant V. ; Board, John A. ; Hermans, Jan ; Schulten, Klaus. / Algorithmic Challenges in Computational Molecular Biophysics. In: Journal of Computational Physics. 1999 ; Vol. 151, No. 1. pp. 9-48.
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