Abstract
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.
Original language | English (US) |
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Pages (from-to) | 9-48 |
Number of pages | 40 |
Journal | Journal of Computational Physics |
Volume | 151 |
Issue number | 1 |
DOIs | |
State | Published - May 1 1999 |
Keywords
- Biomolecular simulations
- Crystallographic refinement
- Fast electrostatics
- High-performance platforms
- Long-time integration
- Molecular dynamics
ASJC Scopus subject areas
- Numerical Analysis
- Modeling and Simulation
- Physics and Astronomy (miscellaneous)
- General Physics and Astronomy
- Computer Science Applications
- Computational Mathematics
- Applied Mathematics