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ICPP
2006
IEEE
14 years 1 months ago
Salsa: Scalable Asynchronous Replica Exchange for Parallel Molecular Dynamics Applications
— This paper presents Salsa, a novel, decentralized and asynchronous realization of the “replica exchange” algorithm for simulating the structure, function, folding, and dyna...
Li Zhang, Manish Parashar, Emilio Gallicchio, Rona...
ICS
2009
Tsinghua U.
14 years 2 months 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 9 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
IRREGULAR
1998
Springer
14 years 4 days ago
Modeling Dynamic Load Balancing in Molecular Dynamics to Achieve Scalable Parallel Execution
To achieve scalable parallel performance in Molecular Dynamics Simulation, we have modeled and implemented several dynamic spatial domain decomposition algorithms. The modeling is ...
Lars S. Nyland, Jan Prins, Ru Huai Yun, Jan Herman...
VISUALIZATION
2002
IEEE
14 years 25 days ago
Visualizing Dynamic Molecular Conformations
The bioactivity of a molecule strongly depends on its metastable conformational shapes and the transitions between these. Therefore, conformation analysis and visualization is a b...
Johannes Schmidt-Ehrenberg, Daniel Baum, Hans-Chri...