Algorithmic Challenges in Computational Molecular Biophysics

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Schlick, T; Skeel, RD; Brunger, AT; Kalé, LV; Board, JA; Hermans, J; Schulten, K

Published Date

  • May 1, 1999

Published In

Volume / Issue

  • 151 / 1

Start / End Page

  • 9 - 48

International Standard Serial Number (ISSN)

  • 0021-9991

Digital Object Identifier (DOI)

  • 10.1006/jcph.1998.6182

Citation Source

  • Scopus