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» Programming an interpreter using molecular dynamics
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CGO
2010
IEEE
14 years 6 days ago
Dynamic interpretation for dynamic scripting languages
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...
Kevin Williams, Jason McCandless, David Gregg
ICS
2009
Tsinghua U.
14 years 3 days ago
Dynamic topology aware load balancing algorithms for molecular dynamics applications
Molecular Dynamics applications enhance our understanding of biological phenomena through bio-molecular simulations. Large-scale parallelization of MD simulations is challenging b...
Abhinav Bhatele, Laxmikant V. Kalé, Sameer ...
FPL
2008
Springer
180views Hardware» more  FPL 2008»
13 years 6 months ago
Compiled hardware acceleration of Molecular Dynamics code
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...
Jason R. Villarreal, Walid A. Najjar
BMCBI
2005
92views more  BMCBI 2005»
13 years 5 months ago
A restraint molecular dynamics and simulated annealing approach for protein homology modeling utilizing mean angles
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...
Andreas Möglich, Daniel Weinfurtner, Till Mau...
SC
1995
ACM
13 years 8 months ago
I/O Limitations in Parallel Molecular Dynamics
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...