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Pmx specifications


Unique identifier OMICS_17115
Name Pmx
Alternative name pymacs
Software type Package/Module
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux
Programming languages Python
License GNU Lesser General Public License version 3.0
Computer skills Advanced
Stability Stable
Numpy, Scipy, Matplotlib
Maintained Yes



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  • person_outline Vytautas Gapsys <>

Publication for Pmx

Pmx in publications

PMCID: 5645378
PMID: 29042652
DOI: 10.1038/s41598-017-14008-5

[…] \begin{document}$$b-factor=\frac{8}{3}\times {\pi }^{2}\times rms{f}^{2}$$\end{document}b−factor=83×π2×rmsf2. a large b-factor indicates a high flexibility of the atom., the pmx tool was used to construct the hybrid topologies of the system used in the free energy calculations,. this tool automatically generates hybrid structures and topologies for amino acid mutations […]

PMCID: 4992927
PMID: 27555952
DOI: 10.1107/S2056989016009701

[…] their pioneering work enabled subsequent syntheses of various pyridine-containing macrocycles (rezaeivala & keypour, 2014), including a family of complexes with appended arms (pymacs) (organo et al., 2009; herrera et al., 2003) as shown in fig. 1., various metal ions have been incorporated into pymac ligands, and the resulting complexes often showed inter­esting catalytic […]

PMCID: 2756347
PMID: 18196268
DOI: 10.1007/s00424-007-0422-0

[…] strongly suggests that tea is indeed a putative lead for haqp1 inhibitors., we thank gerrit groenhof for help with calculating partial charges for tea and daniel seeliger for support with the pymacs software tool., müller and hub contributed equally […]

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Pmx institution(s)
Computational Biomolecular Dynamics Group, Max Planck Institute for Biophysical Chemistry, Göttingen, Germany; Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany

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