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Breaking boundaries: TINTO in POKY for computer vision-based NMR walking strategies
Oct 08, 2023 - 4:31 AM - by nmrlearner
nmrlearner's Avatar Breaking boundaries: TINTO in POKY for computer vision-based NMR walking strategies

Abstract

Nuclear magnetic resonance is a crucial technique for studying biological complexes, as it provides precise structural and dynamic information at the atomic level. However, the process of assigning resonances can be time-consuming and challenging, particularly in cases where peaks overlap, or the data quality is poor. In this paper, we present TINTO (Two and three-dimensional Imaging for NMR sTrip Operation via CV/ML), an advanced semiautomatic toolset for NMR resonance assignment. TINTO comprises two separate tools, each tailored for either two-dimensional or three-dimensional imaging. The toolset utilizes a computer-vision approach and a machine learning approach, specifically structural similarity index and principal components analysis, to perform visual similarity searches of resonances and quickly locate similar strips, and in that way overcome the challenges associated with peak overlap without requiring peak picking. Our tool offers a user-friendly interface and has the potential to enhance the efficiency and accuracy of NMR resonance assignment, particularly in complex cases. This advancement holds promising implications for furthering our understanding of biological systems at the molecular level. TINTO is pre-installed in the POKY suite, which is available at https://poky.clas.ucdenver.edu.



Source: Journal of Biomolecular NMR
0 Replies | 255 Views
Research Unveils Role of Disordered Proteins in Rabies Virus - Mirage News
Oct 08, 2023 - 4:31 AM - by nmrlearner
nmrlearner's Avatar Research Unveils Role of Disordered Proteins in Rabies Virus - Mirage News

Research Unveils Role of Disordered Proteins in Rabies Virus Mirage News Read here
0 Replies | 192 Views
Research reveals how disordered proteins contribute to the ... - ANSTO
Oct 06, 2023 - 10:37 PM - by nmrlearner
nmrlearner's Avatar Research reveals how disordered proteins contribute to the ... - ANSTO

Research reveals how disordered proteins contribute to the ... ANSTO Read here
0 Replies | 208 Views
[NMR paper] Solution-state NMR assignment and secondary structure analysis of the monomeric Pseudomonas biofilm-forming functional amyloid accessory protein FapA
Oct 06, 2023 - 10:37 PM - by nmrlearner
nmrlearner's Avatar Solution-state NMR assignment and secondary structure analysis of the monomeric Pseudomonas biofilm-forming functional amyloid accessory protein FapA

FapA is an accessory protein within the biofilm forming functional bacterial amyloid related fap-operon in Pseudomonas, and maybe a chaperone for FapC controlling its fibrillization. To allow further structural analysis, here we present a complete sequential assignment of ¹H(amide), ^(13)C(?), ^(13)C(?), and ^(15)N NMR resonances for the functional form of the monomeric soluble FapA protein, comprising amino acids between 29 and 152. From these observed chemical shifts, the secondary structure...

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0 Replies | 190 Views
[NMR paper] Application of NMR and Chemometric Analyses to Better Understand the Quality Attributes in pH and Thermally Degraded Monoclonal Antibodies
Oct 06, 2023 - 10:37 PM - by nmrlearner
nmrlearner's Avatar Application of NMR and Chemometric Analyses to Better Understand the Quality Attributes in pH and Thermally Degraded Monoclonal Antibodies

CONCLUSION: The chemometric analyses support the lack of statistical differences in the structure of pH-thermal stressed adalimumab, however, it reveals conformational changes or chemical modifications in trastuzumab after forced degradation. Application of chemometrics in comparative NMR studies enables HOS characterization and showcases the sensitivity and specificity in detecting differences in the spectra of mAbs after pH-thermal forced degradation with respect to local and global protein...

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0 Replies | 165 Views
The inhibitory mechanism of a small protein reveals its role in ... - pnas.org
Oct 05, 2023 - 6:30 AM - by nmrlearner
nmrlearner's Avatar The inhibitory mechanism of a small protein reveals its role in ... - pnas.org

The inhibitory mechanism of a small protein reveals its role in ... pnas.org Read here
0 Replies | 211 Views
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