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MolPathFinder: Interactive Multi-Dimensional Path Filtering of Molecular Dynamics Simulation Data [article]

Naif Alharbi, Robert S. Laramee, Matthieu Chavent
2016 Computer Graphics and Visual Computing (CGVC)  
In this article, we are describing a set of tools to interactively filter and highlight dynamic and complex paths constituted by motions of molecules.  ...  Molecular Dynamics Simulations (MDS) play an important role in the field of computational biology.  ...  ARCHER supercomputer was used to perform part of the simulations through a project funded by EPSRC-HECBiosim.  ... 
doi:10.2312/cgvc.20161289 dblp:conf/tpcg/AlharbiLC16 fatcat:p3nhjq6s4raypddx76zctjnvua

SynopSet: Multiscale Visual Abstraction Set for Explanatory Analysis of DNA Nanotechnology Simulations [article]

Deng Luo, Alexandre Kouyoumdjian, Ondřej Strnad, Haichao Miao, Ivan Barišić, Ivan Viola
2022 arXiv   pre-print
We propose a new abstraction set (SynopSet) that has a continuum of visual representations for the explanatory analysis of molecular dynamics simulations (MDS) in the DNA nanotechnology domain.  ...  We assessed the effectiveness of SynopSet on 12 DNA nanostructure simulations together with a domain expert.  ...  Such data sets can be used to test, for example, multiscale visualization, automated camera management systems, automated identification of events and smart labeling according to scales and events.  ... 
arXiv:2205.01628v1 fatcat:nr3valvahfg3vikzbpt5bd5dmu