NDLI: Challenges and opportunities in connecting simulations with experiments via molecular dynamics of cellular environments

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Challenges and opportunities in connecting simulations with experiments via molecular dynamics of cellular environments

Content Provider	Scilit
Author	Feig, Michael Nawrocki, Grzegorz Yu, Isseki Wang, Po-Hung Sugita, Yuji
Copyright Year	2018
Description	Journal: Journal of Physics: Conference Series Computer simulations are widely used to study molecular systems, especially in biology. As simulations have greatly increased in scale reaching cellular levels there are now significant challenges in managing, analyzing, and interpreting such data in comparison with experiments that are being discussed. Management challenges revolve around storing and sharing terabyte to petabyte scale data sets whereas the analysis of simulations of highly complex systems will increasingly require automated machine learning and artificial intelligence approaches. The comparison between simulations and experiments is furthermore complicated not just by the complexity of the data but also by difficulties in interpreting experiments for highly heterogeneous systems. As an example, the interpretation of NMR relaxation measurements and comparison with simulations for highly crowded systems is discussed.
Related Links	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6319911/pdf https://iopscience.iop.org/article/10.1088/1742-6596/1036/1/012010/pdf
ISSN	17426588
e-ISSN	17426596
DOI	10.1088/1742-6596/1036/1/012010
Journal	Journal of Physics: Conference Series
Issue Number	1
Volume Number	1036
Language	English
Publisher	IOP Publishing
Publisher Date	2018-06-27
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Conference Series Atomic, Molecular and Chemical Physics Simulations and Experiments Management Challenges Comparison Between Simulations Simulations for Highly Highly Complex Crowded Systems
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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