Dynamic scripting languages offer programmers increased flexibility by allowing properties of programs to be defined at run-time. Typically, program execution begins with an int...
Molecular Dynamics applications enhance our understanding of biological phenomena through bio-molecular simulations. Large-scale parallelization of MD simulations is challenging b...
The objective of Molecular Dynamics (MD) simulations is to determine the shape of a molecule in a given biomolecular environment. These simulations are very demanding computationa...
Background: We have developed the program PERMOL for semi-automated homology modeling of proteins. It is based on restrained molecular dynamics using a simulated annealing protoco...
Abstract We discuss data production rates and their impact on the performance of scientific applications using parallel computers. On one hand, too high rates of data production c...
Terry W. Clark, L. Ridgway Scott, Stanislaw Wloked...