Mollib: a molecular and NMR data analysis software
| Autor: | Justin L. Lorieau |
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| Rok vydání: | 2017 |
| Předmět: |
Models
Molecular 0301 basic medicine Protein Data Bank (RCSB PDB) Dihedral angle 010402 general chemistry computer.software_genre Residual 01 natural sciences Biochemistry 03 medical and health sciences Nuclear Magnetic Resonance Biomolecular Spectroscopy chemistry.chemical_classification Molecular Structure Hydrogen bond Biomolecule Hydrogen Bonding Nmr data 0104 chemical sciences Software framework 030104 developmental biology chemistry Residual dipolar coupling Regression Analysis Biological system computer Algorithms Software Hydrogen |
| Zdroj: | Journal of Biomolecular NMR. 69:69-80 |
| ISSN: | 1573-5001 0925-2738 |
| DOI: | 10.1007/s10858-017-0142-5 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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