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Algorithmic Challenges in Computational Molecular Biophysics

Publication ,  Journal Article
Schlick, T; Skeel, RD; Brunger, AT; Kalé, LV; Board, JA; Hermans, J; Schulten, K
Published in: Journal of Computational Physics
May 1, 1999

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. © 1999 Academic Press.

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Published In

Journal of Computational Physics

DOI

ISSN

0021-9991

Publication Date

May 1, 1999

Volume

151

Issue

1

Start / End Page

9 / 48

Related Subject Headings

  • Applied Mathematics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 40 Engineering
  • 09 Engineering
  • 02 Physical Sciences
  • 01 Mathematical Sciences
 

Citation

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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
Schlick, T., R. D. Skeel, A. T. Brunger, L. V. Kalé, J. A. Board, J. Hermans, and K. Schulten. “Algorithmic Challenges in Computational Molecular Biophysics.” Journal of Computational Physics 151, no. 1 (May 1, 1999): 9–48. https://doi.org/10.1006/jcph.1998.6182.
Schlick T, Skeel RD, Brunger AT, Kalé LV, Board JA, Hermans J, et al. Algorithmic Challenges in Computational Molecular Biophysics. Journal of Computational Physics. 1999 May 1;151(1):9–48.
Schlick, T., et al. “Algorithmic Challenges in Computational Molecular Biophysics.” Journal of Computational Physics, vol. 151, no. 1, May 1999, pp. 9–48. Scopus, doi:10.1006/jcph.1998.6182.
Schlick T, Skeel RD, Brunger AT, Kalé LV, Board JA, Hermans J, Schulten K. Algorithmic Challenges in Computational Molecular Biophysics. Journal of Computational Physics. 1999 May 1;151(1):9–48.
Journal cover image

Published In

Journal of Computational Physics

DOI

ISSN

0021-9991

Publication Date

May 1, 1999

Volume

151

Issue

1

Start / End Page

9 / 48

Related Subject Headings

  • Applied Mathematics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 40 Engineering
  • 09 Engineering
  • 02 Physical Sciences
  • 01 Mathematical Sciences