Open AccessChallenges and opportunities in connecting simulations with experiments via molecular dynamics of cellular environments
Author(s) -
Michael Feig,
Grzegorz Nawrocki,
Isseki Yu,
Po-Hung Wang,
Yuji Sugita
Publication year - 2018
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1036/1/012010
Subject(s) - petabyte , terabyte , computer science , scale (ratio) , complex system , data science , relaxation (psychology) , molecular dynamics , distributed computing , big data , artificial intelligence , data mining , physics , quantum mechanics , operating system , psychology , social psychology
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.