MDsrv: visual sharing and analysis of molecular dynamics simulations
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
Standard
MDsrv : visual sharing and analysis of molecular dynamics simulations. / Kampfrath, Michelle; Staritzbichler, René; Hernández, Guillermo Pérez; Rose, Alexander S.; Tiemann, Johanna K. S.; Scheuermann, Gerik; Wiegreffe, Daniel; Hildebrand, Peter W.
I: Nucleic Acids Research, Bind 50, Nr. W1, 2022, s. W483-W489.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
Harvard
APA
Vancouver
Author
Bibtex
}
RIS
TY - JOUR
T1 - MDsrv
T2 - visual sharing and analysis of molecular dynamics simulations
AU - Kampfrath, Michelle
AU - Staritzbichler, René
AU - Hernández, Guillermo Pérez
AU - Rose, Alexander S.
AU - Tiemann, Johanna K. S.
AU - Scheuermann, Gerik
AU - Wiegreffe, Daniel
AU - Hildebrand, Peter W.
N1 - © The Author(s) 2022. Published by Oxford University Press on behalf of Nucleic Acids Research.
PY - 2022
Y1 - 2022
N2 - 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.
AB - 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.
U2 - 10.1093/nar/gkac398
DO - 10.1093/nar/gkac398
M3 - Journal article
C2 - 35639717
VL - 50
SP - W483-W489
JO - Nucleic Acids Research
JF - Nucleic Acids Research
SN - 0305-1048
IS - W1
ER -
ID: 310503705