pyCaverDock: Python implementation of the popular tool for analysis of ligand transport with advanced caching and batch calculation support

SUMMARY: Access pathways in enzymes are crucial for the passage of substrates and products of catalysed reactions. The process can be studied by computational means with variable degrees of precision. Our in-house approximative method CaverDock provides a fast and easy way to set up and run ligand b...

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Detalles Bibliográficos
Autores principales: Vavra, Ondrej, Beranek, Jakub, Stourac, Jan, Surkovsky, Martin, Filipovic, Jiri, Damborsky, Jiri, Martinovic, Jan, Bednar, David
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2023
Materias:
Applications Note
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10397418/
https://www.ncbi.nlm.nih.gov/pubmed/37471591
http://dx.doi.org/10.1093/bioinformatics/btad443

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10397418/
https://www.ncbi.nlm.nih.gov/pubmed/37471591
http://dx.doi.org/10.1093/bioinformatics/btad443

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