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
APA
Chicago
ICMJE
MLA
NLM
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