tiffanyhuff/chimeraxapp

An API to interactively run the UCSF ChimeraX molecular visualization software on the Lonestar6 supercomputer.

Description:

This application will allow a user to submit a job on the Texas Advanced Computing Center (TACC) Lonestar6 supercomputer to visualize and analyze molecular structures utilizing the University of California San Francisco (UCSF) ChimeraX program.

Running the Application:

To run the application, the user must submit a job using the University of Texas Research Cyberinfrastructure (UTRC) system. Once running, a virtual DCV session will be initialized for the user, and a button on the History/Jobs page will appear allowing the user to open the session. Additionally, a document titled 'ChimeraX_dcvserver.txt' will be created in the user's work folder with connection instructions. Once connected, the ChimeraX software will begin running, and a Tapis jobs archive folder will be created on the desktop for the user's convenience.

Citations:

UCSF ChimeraX: Structure visualization for researchers, educators, and developers. Pettersen EF, Goddard TD, Huang CC, Meng EC, Couch GS, Croll TI, Morris JH, Ferrin TE. Protein Sci. 2021 Jan;30(1):70-82.

UCSF ChimeraX: Meeting modern challenges in visualization and analysis. Goddard TD, Huang CC, Meng EC, Pettersen EF, Couch GS, Morris JH, Ferrin TE. Protein Sci. 2018 Jan;27(1):14-25.

Acknowledgements:

Molecular graphics and analyses performed with UCSF ChimeraX, developed by the Resource for Biocomputing, Visualization, and Informatics at the University of California, San Francisco, with support from National Institutes of Health R01-GM129325 and the Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases.