Algorithmic challenges in computational molecular biophysics

Journal Article (Academic 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

Full Text

Duke Authors

Cited Authors

  • Schlick, T; Skeel, RD; Brunger, AT; Kale, LV; Jr, BJA; Hermans, J; Schulten, K

Published Date

  • 1999

Published In

  • J. Comput. Phys. (Usa)

Volume / Issue

  • 151 / 1

Start / End Page

  • 9 - 48

Digital Object Identifier (DOI)

  • 10.1006/jcph.1999.6182