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Mollib: a molecular and NMR data analysis software

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Abstract

Mollib is a software framework for the analysis of molecular structures, properties and data with an emphasis on data collected by NMR. It uses an open source model and a plugin framework to promote community-driven development of new and enhanced features. Mollib includes tools for the automatic retrieval and caching of protein databank (PDB) structures, the hydrogenation of biomolecules, the analysis of backbone dihedral angles and hydrogen bonds, and the fitting of residual dipolar coupling (RDC) and residual anisotropic chemical shift (RACS) data. In this article, we release version 1.0 of mollib and demonstrate its application to common molecular and NMR data analyses.

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Acknowledgements

This work was supported by the NSF (#1651598).

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Authors and Affiliations

  1. Department of Chemistry, University of Illinois at Chicago, 845 W Taylor St, Chicago, IL, 60607, USA

    Justin L. Lorieau

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  1. Justin L. Lorieau
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Correspondence to Justin L. Lorieau.

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Lorieau, J.L. Mollib: a molecular and NMR data analysis software. J Biomol NMR 69, 69–80 (2017). https://doi.org/10.1007/s10858-017-0142-5

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