ProteinLens: a web-based application for the analysis of allosteric signalling on atomistic graphs of biomolecules.

ABSTRACT: The investigation of allosteric effects in biomolecular structures is of great current interest in diverse areas, from fundamental biological enquiry to drug discovery. Here we present ProteinLens, a user-friendly and interactive web application for the investigation of allosteric signalling based on atomistic graph-theoretical methods. Starting from the PDB file of a biomolecule (or a biomolecular complex) ProteinLens obtains an atomistic, energy-weighted graph description of the structure of the biomolecule, and subsequently provides a systematic analysis of allosteric signalling and communication across the structure using two computationally efficient methods: Markov Transients and bond-to-bond propensities. ProteinLens scores and ranks every bond and residue according to the speed and

SUBMITTER: Mersmann SF 

PROVIDER: S-EPMC8661402 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature