Top-Down Scoring of Spectral Fitness by Image Analysis for Protein Structure Validation.

ABSTRACT: Nuclear magnetic resonance (NMR) spectroscopy is a powerful technique for protein structure determination, but traditional approaches require extensive manual assignments of hundreds to thousands of resonances. Here, we present NMRFAM-BPHON, a novel "top-down" approach that treats experimental NMR spectra as continuous grayscale images and quantitatively scores the agreement with simulated spectra generated from candidate protein structures. This method does not require complete resonance assignments, although it can incorporate experimental chemical shifts when available to improve performance. The simulated spectra are generated from postulated resonance assignments, which can be derived from empirical database predictions, direct interpretations, or a hybrid combination. BPHON employs a

SUBMITTER: Harding BD 

PROVIDER: S-EPMC12801295 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature