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ISCA
2007
IEEE
196views Hardware» more  ISCA 2007»
13 years 11 months ago
Anton, a special-purpose machine for molecular dynamics simulation
The ability to perform long, accurate molecular dynamics (MD) simulations involving proteins and other biological macromolecules could in principle provide answers to some of the ...
David E. Shaw, Martin M. Deneroff, Ron O. Dror, Je...
FGCS
2006
135views more  FGCS 2006»
13 years 5 months ago
Scaling applications to massively parallel machines using Projections performance analysis tool
Some of the most challenging applications to parallelize scalably are the ones that present a relatively small amount of computation per iteration. Multiple interacting performanc...
Laxmikant V. Kalé, Gengbin Zheng, Chee Wai ...
RECOMB
2009
Springer
14 years 5 months ago
An Online Approach for Mining Collective Behaviors from Molecular Dynamics Simulations
Collective behavior involving distally separate regions in a protein is known to widely affect its function. In this paper, we present an online approach to study and characterize ...
Arvind Ramanathan, Pratul K. Agarwal, Maria Kurnik...
CPHYSICS
2006
95views more  CPHYSICS 2006»
13 years 5 months ago
Multibillion-atom molecular dynamics simulation: Design considerations for vector-parallel processing
Progress in adapting molecular dynamics algorithms for systems with short-range interactions to utilize the features of modern supercomputers is described. Efficient utilization o...
D. C. Rapaport
HPCC
2005
Springer
13 years 10 months ago
High Performance Subgraph Mining in Molecular Compounds
Structured data represented in the form of graphs arises in several fields of the science and the growing amount of available data makes distributed graph mining techniques partic...
Giuseppe Di Fatta, Michael R. Berthold