Bringing Molecular Dynamics Simulation Data into View

Hildebrand, Peter W.; Rose, Alexander S.; Tiemann, Johanna K. S.

doi:10.1016/j.tibs.2019.06.004

Title: Bringing Molecular Dynamics Simulation Data into View

Journal Article · 10 July 2019 · Trends in Biochemical Sciences

DOI: https://doi.org/10.1016/j.tibs.2019.06.004 · OSTI ID:1564312

Hildebrand, Peter W.; Rose, Alexander S.; Tiemann, Johanna K. S.

Molecular Dynamics (MD) simulations monitor time-resolved motions of macromolecules. While visualization of MD trajectories allows an instant and intuitive understanding of dynamics and function, so far mainly static representations are provided in published literature. Recent advances in browser technology may allow for the sharing of trajectories through interactive visualization on the web. We believe that by providing intuitive and interactive visualization along with related protocols and analysis data promotes understanding, reliability, and re-usability of MD simulations. Existing barriers for sharing MD simulations are discussed and emerging solutions are highlighted. We predict that interactive visualization of MD trajectories will quickly be adopted by researchers, research consortiums, journals, and funding agencies to gather and distribute results from MD simulations via the web.

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Research Organization:: RCSB Protein Data Bank (United States)

Sponsoring Organization:: Berlin Institute of Health (BIH); Deutsche Forschungsgemeinschaft (DFG); Einstein Center Digital Future; National Institutes of Health (NIH); National Science Foundation (NSF); USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23)

Grant/Contract Number:: SC0019749

OSTI ID:: 1564312

Journal Information:: Trends in Biochemical Sciences, Journal Name: Trends in Biochemical Sciences Journal Issue: 11 Vol. 44; ISSN 0968-0004

Publisher:: Cell PressCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
59 BASIC BIOLOGICAL SCIENCES
interactive visualization
molecular dynamics
molecular graphics
sharing
trajectory
web-based

Title: Bringing Molecular Dynamics Simulation Data into View

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