Computer simulation of liquids
Computer simulation of liquids
TNPACK—A truncated Newton minimization package for large-scale problems: I. Algorithm and usage
ACM Transactions on Mathematical Software (TOMS)
Journal of Computational Chemistry
Canonical numerical methods for molecular dynamics simulations
Journal of Computational Chemistry
Computer-Aided Drug Design: Methods and Applications
Computer-Aided Drug Design: Methods and Applications
Computational science and engineering
ACM Computing Surveys (CSUR) - Special ACM 50th-anniversary issue: strategic directions in computing research
Programming Languages for CSE: The State of the Art
IEEE Computational Science & Engineering
Converse: An Interoperable Framework for Parallel Programming
IPPS '96 Proceedings of the 10th International Parallel Processing Symposium
A Massively Parallel Fast Multipole Algorithm in Three Dimensions
HPDC '96 Proceedings of the 5th IEEE International Symposium on High Performance Distributed Computing
Hi-index | 0.00 |
The molecules of life are big, complex, and dynamic. Collaborating in multidisciplinary groups that draw on chemistry, physics, mathematics, and other fields, computational scientists are beginning to simulate systems of large biomolecules interacting in time. Obstacles are formidable; the potential benefit, vast. The fast growth of molecular modeling as a research tool in biology and medicine has been tightly coupled to the advent of the supercomputer and to advances in applied and computational mathematics over the past decade. Three features characterize the progress made to date: bigger molecular systems described in atomic detail, longer simulation time scales, and more realistic representations of interatomic forces. With these improvements, molecular modeling by computer has given us many insights into the relationship between structure and function of biopolymers and drugs. Researchers now find it indispensable for structure refinement. Still, the state of the art in molecular modeling leaves much room for more progress.