QwikMD - Integrative Molecular Dynamics Toolkit for Novices and Experts

João V. Ribeiro, Rafael C. Bernardi, Till Rudack, John E. Stone, James C. Phillips, Peter L. Freddolino, Klaus J Schulten

Research output: Contribution to journalArticle

Abstract

The proper functioning of biomolecules in living cells requires them to assume particular structures and to undergo conformational changes. Both biomolecular structure and motion can be studied using a wide variety of techniques, but none offers the level of detail as do molecular dynamics (MD) simulations. Integrating two widely used modeling programs, namely NAMD and VMD, we have created a robust, user-friendly software, QwikMD, which enables novices and experts alike to address biomedically relevant questions, where often only molecular dynamics simulations can provide answers. Performing both simple and advanced MD simulations interactively, QwikMD automates as many steps as necessary for preparing, carrying out, and analyzing simulations while checking for common errors and enabling reproducibility. QwikMD meets also the needs of experts in the field, increasing the efficiency and quality of their work by carrying out tedious or repetitive tasks while enabling easy control of every step. Whether carrying out simulations within the live view mode on a small laptop or performing complex and large simulations on supercomputers or Cloud computers, QwikMD uses the same steps and user interface. QwikMD is freely available by download on group and personal computers. It is also available on the cloud at Amazon Web Services.

Original languageEnglish (US)
Article number26536
JournalScientific reports
Volume6
DOIs
StatePublished - May 24 2016

ASJC Scopus subject areas

  • General

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    Ribeiro, J. V., Bernardi, R. C., Rudack, T., Stone, J. E., Phillips, J. C., Freddolino, P. L., & Schulten, K. J. (2016). QwikMD - Integrative Molecular Dynamics Toolkit for Novices and Experts. Scientific reports, 6, [26536]. https://doi.org/10.1038/srep26536