Algorithmic challenges in computational molecular biophysics

A perspective of biomolecular simulations today is given, with illustrative applications and an emphasis on algorithmic challenges, as reflected by th e 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; cr ystallographic refinement approaches; and implementation of large, computat ion-intensive programs on modem architectures. Expected future developments of the field are also discussed, (C) 1999 Academic Press.