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Trilce Estrada

As seen in: ACS Publications
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Articles

Increasing the Efficiency of Ensemble Molecular Dynamics Simulations with Termination of Unproductive Trajectories Identified at Runtime

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By Jack Marquez, Michel A. Cuendet, Silvina Caíno-Lores, Trilce Estrada
| ACS Publications
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Increasing the Efficiency of Ensemble Molecular Dynamics Simulations with Termination of Unproductive Trajectories Identified at Runtime

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By Jack Marquez, Michel A. Cuendet, Silvina Caíno-Lores, Trilce Estrada
| dx.doi.org
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A survey of algorithms for transforming molecular dynamics data into metadata for in situ analytics based on machine learning methods

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By Michela Taufer, Travis Johnston, Trilce Estrada, Taufer Michela
| royalsocietypublishing.org
Abstract This paper presents the survey of three algorithms to transform atomic-level molecular snapshots from molecular dynamics (MD) simulations into metadata representations that are suitable for in situ analytics based on machine learning methods.
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