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DAGSTUHL
2010
13 years 6 months ago
Saliency Guided Summarization of Molecular Dynamics Simulations
We present a novel method to measure saliency in molecular dynamics simulation data. This saliency measure is based on a multiscale center-surround mechanism, which is fast and ef...
Robert Patro, Cheuk Yiu Ip, Amitabh Varshney
DAGSTUHL
2011
12 years 5 months ago
Salient Frame Detection for Molecular Dynamics Simulations
Saliency-based analysis can be applied to time-varying 3D datasets purpose of summarization, abstraction, and motion analysis. As the sizes of time-varying datasets continue to gro...
Youngmin Kim, Robert Patro, Cheuk Yiu Ip, Dianne P...
ICPP
2006
IEEE
13 years 11 months ago
Scalable Time-Parallelization of Molecular Dynamics Simulations in Nano Mechanics
— Molecular Dynamics (MD) is an important atomistic simulation technique, with widespread use in computational chemistry, biology, and materials. An important limitation of MD is...
Yanan Yu, Ashok Srinivasan, Namas Chandra
BMCBI
2011
13 years 6 days ago
Implementation of Force Distribution Analysis for Molecular Dynamics simulations
Background: The way mechanical stress is distributed inside and propagated by proteins and other biopolymers largely defines their function. Yet, determining the network of intera...
Wolfram Stacklies, Christian Seifert, Frauke Graet...
SC
2000
ACM
13 years 9 months ago
Scalable Molecular Dynamics for Large Biomolecular Systems
We present an optimized parallelization scheme for molecular dynamics simulations of large biomolecular systems, implemented in the production-quality molecular dynamics program N...
Robert Brunner, James C. Phillips, Laxmikant V. Ka...