PyFoldX: enabling biomolecular analysis and engineering along structural ensembles.

ABSTRACT: Recent years have seen an increase in the number of structures available, not only for new proteins but also for the same protein crystallized with different molecules and proteins. While protein design software have proven to be successful in designing and modifying proteins, they can also be overly sensitive to small conformational differences between structures of the same protein. To cope with this, we introduce here pyFoldX, a python library that allows the integrative analysis of structures of the same protein using FoldX, an established forcefield and modeling software. The library offers new functionalities for handling different structures of the same protein, an improved molecular parametrization module, and an easy integration with the data analysis ecosystem of the python progr

SUBMITTER: Radusky LG 

PROVIDER: S-EPMC9004634 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature