OpenMDlr: parallel, open-source tools for general protein structure modeling and refinement from pairwise distances.
Bioinformatics
; 38(12): 3297-3298, 2022 06 13.
Article
em En
| MEDLINE
| ID: mdl-35512391
ABSTRACT
SUMMARY:
Easy-to-use, open-source, general-purpose programs for modeling a protein structure from inter-atomic distances are needed for modeling from experimental data and refinement of predicted protein structures. OpenMDlr is an open-source Python package for modeling protein structures from pairwise distances between any atoms, and optionally, dihedral angles. We provide a user-friendly input format for harnessing modern biomolecular force fields in an easy-to-install package that can efficiently make use of multiple compute cores. AVAILABILITY AND IMPLEMENTATION OpenMDlr is available at https//github.com/BSDExabio/OpenMDlr-amber. The package is written in Python (versions 3.x). All dependencies are open-source and can be installed with the Conda package management system. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Software
/
Proteínas
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article