Algorithmic Challenges in Computational Molecular Biophysics

A perspective of biomolecular simulation 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 the overviews and recent descriptions of algorithmic work in long-time integration for molecular dynamics, fast electrostatic evaluation, crystallographic refinement approaches, and implementation of large, computer-intensive programs on modern architectures. Expected future developments of the field are also discussed.

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