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Algorithmic challenges in computational molecular biophysics

Publication ,  Journal Article
Schlick, T; Skeel, RD; Brunger, AT; Kale, LV; Jr, BJA; Hermans, J; Schulten, K
Published in: J. Comput. Phys. (USA)
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

Duke Scholars

Published In

J. Comput. Phys. (USA)

DOI

Publication Date

1999

Volume

151

Issue

1

Start / End Page

9 / 48
 

Citation

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Schlick, T., Skeel, R. D., Brunger, A. T., Kale, L. V., Jr, B. J. A., Hermans, J., & Schulten, K. (1999). Algorithmic challenges in computational molecular biophysics. J. Comput. Phys. (USA), 151(1), 9–48. https://doi.org/10.1006/jcph.1999.6182
Schlick, T., R. D. Skeel, A. T. Brunger, L. V. Kale, Board J. A. Jr, J. Hermans, and K. Schulten. “Algorithmic challenges in computational molecular biophysics.” J. Comput. Phys. (USA) 151, no. 1 (1999): 9–48. https://doi.org/10.1006/jcph.1999.6182.
Schlick T, Skeel RD, Brunger AT, Kale LV, Jr BJA, Hermans J, et al. Algorithmic challenges in computational molecular biophysics. J Comput Phys (USA). 1999;151(1):9–48.
Schlick, T., et al. “Algorithmic challenges in computational molecular biophysics.” J. Comput. Phys. (USA), vol. 151, no. 1, 1999, pp. 9–48. Manual, doi:10.1006/jcph.1999.6182.
Schlick T, Skeel RD, Brunger AT, Kale LV, Jr BJA, Hermans J, Schulten K. Algorithmic challenges in computational molecular biophysics. J Comput Phys (USA). 1999;151(1):9–48.

Published In

J. Comput. Phys. (USA)

DOI

Publication Date

1999

Volume

151

Issue

1

Start / End Page

9 / 48