Residue Interaction Network Residue Selector (RINRUS) v 1.0.0

Le résumé fourni par la source

Residue Interaction Network-based ResidUe Selector (RINRUS) is a QM-cluster model building tool for biomolecular systems. Starting from a raw PDB file, after running a series of preparation tasks, the tool will select important residues for chemical reactions, and generate trimmed PDB files with the corresponding quantum chemical inputs. RINRUS performs automated and algorithmic trimming and capping of enzyme models. Reproducibility is embedded into the model construction workflow, setting new community standards.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.