A process for visualizing disordered molecular data with a case study in bulk water

Nick Leaf, Kwan-Liu Ma, Cui Zhang, Giulia Galli

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

Existing molecular visualizations do a good job of illuminating well-defined structures, but are ill-suited to visualizing subtle organization when the data is almost entirely disordered. We introduce a process to explore these subtle structures by visualizing an abstraction of the data. The process includes a quantitative verification step to mitigate the ambiguity induced by abstraction. We perform a case study using molecular dynamics simulation data of bulk water to demonstrate the efficacy of our process. The visualized abstractions show molecular behaviors which only happen amongst aggregates, and which would be occluded or indiscernible in a direct visualization. The effect is shown across multiple data sets with different temporal and thermal parameters. In conjunction with domain experts from the Chemistry department who performed the simulation, we confirm our observations using the quantitative verification step of our process.

Original languageEnglish (US)
Title of host publicationProceedings of the 2012 ASE International Conference on BioMedical Computing, BioMedCom 2012
Pages34-42
Number of pages9
DOIs
StatePublished - Jun 12 2013
Event2012 ASE International Conference on BioMedical Computing, BioMedCom 2012 - Washington, DC, United States
Duration: Dec 14 2012Dec 16 2012

Other

Other2012 ASE International Conference on BioMedical Computing, BioMedCom 2012
CountryUnited States
CityWashington, DC
Period12/14/1212/16/12

ASJC Scopus subject areas

  • Biomedical Engineering
  • Health Informatics

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    Leaf, N., Ma, K-L., Zhang, C., & Galli, G. (2013). A process for visualizing disordered molecular data with a case study in bulk water. In Proceedings of the 2012 ASE International Conference on BioMedical Computing, BioMedCom 2012 (pp. 34-42). [6516425] https://doi.org/10.1109/BioMedCom.2012.12