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68
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ICCS
2001
Springer
15 years 2 months ago
Supporting Car-Parrinello Molecular Dynamics with UNICORE
This paper presents the integration of application specific interfaces in the UNICORE Grid infrastructure. UNICORE provides a seamless and secure mechanism to access distributed s...
Valentina Huber
88
Voted
IROS
2007
IEEE
104views Robotics» more  IROS 2007»
15 years 3 months ago
Energy-field reconstruction for haptic-based molecular docking using energy minimization processes
— This paper presents a new method allowing haptic feedback in molecular docking simulations using a minimization process. These simulations, classically used by the pharmaceutic...
Bruno Daunay, Alain Micaelli, Stephane Régn...
86
Voted
IPPS
2008
IEEE
15 years 4 months ago
Model-guided performance tuning of parameter values: A case study with molecular dynamics visualization
In this paper, we consider the interaction between application programmers and tools that automatically search a space of application-level parameters that are believed to impact ...
Yiinju L. Nelson, Bhupesh Bansal, Mary W. Hall, Ai...
VIS
2007
IEEE
169views Visualization» more  VIS 2007»
15 years 11 months ago
Visual Verification and Analysis of Cluster Detection for Molecular Dynamics
A current research topic in molecular thermodynamics is the condensation of vapor to liquid and the investigation of this process at the molecular level. Condensation is found in m...
Sebastian Grottel, Guido Reina, Jadran Vrabec, ...
PR
2007
107views more  PR 2007»
14 years 9 months ago
Newtonian clustering: An approach based on molecular dynamics and global optimization
Given a data set, a dynamical procedure is applied to the data points in order to shrink and separate, possibly overlapping clusters. Namely, Newton’s equations of motion are em...
Konstantinos Blekas, Isaac E. Lagaris