Algorithmic challenges in computational molecular biophysics

[摘要] 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 modem architectures. Expected future developments of the field are also discussed, (C) 1999 Academic Press.

[发布日期] 1999-05-01

[关键词] biomolecular simulations;molecular dynamics;long-time integration;fast electrostatics;crystallographic refinement;high-performance platforms