15. References

15.1. Citations for the whole MDAnalysis library

When using MDAnalysis in published work, please cite [Michaud-Agrawal2011] and [Gowers2016].

[Michaud-Agrawal2011]N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein. MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. J. Comput. Chem. 32 (2011), 2319–2327. doi:10.1002/jcc.21787
[Gowers2016]R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler, D. L. Dotson, J. Domanski, S. Buchoux, I. M. Kenney, and O. Beckstein. MDAnalysis: A Python package for the rapid analysis of molecular dynamics simulations. In S. Benthall and S. Rostrup, editors, Proceedings of the 15th Python in Science Conference, pages 102 – 109, Austin, TX, 2016. SciPy.

15.2. Citations for included algorithms and modules

If you use the RMSD calculation (MDAnalysis.analysis.rms) or alignment code (MDAnalysis.analysis.align) that uses the qcprot module please also cite [Theobald2005] and [Liu2010].

[Theobald2005]Douglas L. Theobald. Rapid calculation of RMSD using a quaternion-based characteristic polynomial. Acta Crystallographica A 61 (2005), 478-480.
[Liu2010]Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald. Fast determination of the optimal rotational matrix for macromolecular superpositions. J. Comput. Chem. 31 (2010), 1561–1563.

If you use the helix analysis algorithm HELANAL in MDAnalysis.analysis.helanal please cite [Bansal2000].

[Bansal2000]Bansal M, Kumar S, Velavan R. HELANAL — A program to characterise helix geometry in proteins. J. Biomol. Struct. Dyn. 17 (2000), 811–819

If you use the GNM trajectory analysis code in MDAnalysis.analysis.gnm please cite [Hall2007].

[Hall2007]Benjamin A. Hall, Samantha L. Kaye, Andy Pang, Rafael Perera, and Philip C. Biggin. Characterization of Protein Conformational States by Normal-Mode Frequencies. JACS 129 (2007), 11394–11401.

If you use the water analysis code in MDAnalysis.analysis.waterdynamics please cite [Araya-Secchi2014].

[Araya-Secchi2014]R. Araya-Secchi., Tomas Perez-Acle, Seung-gu Kang, Tien Huynh, Alejandro Bernardin, Yerko Escalona, Jose-Antonio Garate, Agustin D. Martinez, Isaac E. Garcia, Juan C. Saez, Ruhong Zhou. Characterization of a novel water pocket inside the human Cx26 hemichannel structure. Biophysical Journal, 107 (2014), 599-612.

If you use the Path Similarity Analysis (PSA) code in MDAnalysis.analysis.psa please cite [Seyler2015].

[Seyler2015]Seyler SL, Kumar A, Thorpe MF, Beckstein O. Path Similarity Analysis: A Method for Quantifying Macromolecular Pathways. PLoS Comput Biol 11 (2015), e1004568. doi: 10.1371/journal.pcbi.1004568

If you use the implementation of the ENCORE ensemble analysis in MDAnalysis.analysis.encore please cite [Tiberti2015].

[Tiberti2015]M. Tiberti, E. Papaleo, T. Bengtsen, W. Boomsma, and K. Lindorff-Larsen. ENCORE: Software for quantitative ensemble comparison. PLoS Comput Biol, 11 (2015), e1004415. doi: 10.1371/journal.pcbi.1004415

Thanks!