pmx Webserver: A User Friendly Interface for Alchemistry


This paper describes the pmx webserver, part of the BioExcel community. The paper was published in February 2017 in the Journal of Chemical Information and Modelling.

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Abstract

With the increase of available computational power and improvements in simulation algorithms, alchemical molecular dynamics based free energy calculations have developed into routine usage. To further facilitate the usability of alchemical methods for amino acid mutations, we have developed a web based infrastructure for obtaining hybrid protein structures and topologies. The presented webserver allows amino acid mutation selection in five contemporary molecular mechanics force fields. In addition, a complete mutation scan with a user defined amino acid is supported. The output generated by the webserver is directly compatible with the Gromacs molecular dynamics engine and can be used with any of the alchemical free energy calculation setup. Furthermore, we present a database of input files and precalculated free energy differences for tripeptides approximating a disordered state of a protein, of particular use for protein stability studies. Finally, the usage of the webserver and its output is exemplified by performing an alanine scan and investigating thermodynamic stability of the Trp cage mini protein. The webserver is accessible at http://pmx.mpibpc.mpg.de

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Citation

“pmx Webserver: A User Friendly Interface for Alchemistry” Vytautas Gapsys and Bert L. de Groot Journal of Chemical Information and Modeling 2017 57 (2), 109-114 DOI: 10.1021/acs.jcim.6b00498

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