MDsrv: visual sharing and analysis of molecular dynamics simulations

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  • Michelle Kampfrath
  • René Staritzbichler
  • Guillermo Pérez Hernández
  • Alexander S. Rose
  • Tiemann, Johanna Katarina Sofie
  • Gerik Scheuermann
  • Daniel Wiegreffe
  • Peter W. Hildebrand

Molecular dynamics simulation is a proven technique for computing and visualizing the time-resolved motion of macromolecules at atomic resolution. The MDsrv is a tool that streams MD trajectories and displays them interactively in web browsers without requiring advanced skills, facilitating interactive exploration and collaborative visual analysis. We have now enhanced the MDsrv to further simplify the upload and sharing of MD trajectories and improve their online viewing and analysis. With the new instance, the MDsrv simplifies the creation of sessions, which allows the exchange of MD trajectories with preset representations and perspectives. An important innovation is that the MDsrv can now access and visualize trajectories from remote datasets, which greatly expands its applicability and use, as the data no longer needs to be accessible on a local server. In addition, initial analyses such as sequence or structure alignments, distance measurements, or RMSD calculations have been implemented, which optionally support visual analysis. Finally, based on Mol*, MDsrv now provides faster and more efficient visualization of even large trajectories compared to its predecessor tool NGL.

Original languageEnglish
JournalNucleic Acids Research
Volume50
Issue numberW1
Pages (from-to)W483-W489
Number of pages7
ISSN0305-1048
DOIs
Publication statusPublished - 2022

Bibliographical note

© The Author(s) 2022. Published by Oxford University Press on behalf of Nucleic Acids Research.

ID: 310503705