AIMC Topic: Circular Dichroism
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Automating the amino acid identification in elliptical dichroism spectrometer with Machine Learning.
PloS one
Jan 17, 2025
Amino acid identification is crucial across various scientific disciplines, including biochemistry, pharmaceutical research, and medical diagnostics. However, traditional methods such as mass spectrometry require extensive sample preparation and are ...
Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence.
Physical chemistry chemical physics : PCCP
Aug 23, 2023
Cyclic peptides are privileged structures in medicinal chemistry; however, their solution-state structure characterization is difficult. Vibrational circular dichroism (VCD) spectroscopy is a powerful alternative to NMR, but requires challenging calc...
CD-NuSS: A Web Server for the Automated Secondary Structural Characterization of the Nucleic Acids from Circular Dichroism Spectra Using Extreme Gradient Boosting Decision-Tree, Neural Network and Kohonen Algorithms.
Journal of molecular biology
Aug 22, 2020
Nucleic acids exhibit a repertoire of conformational preference depending on the sequence and environment. Circular dichroism (CD) is an essential and valuable tool for monitoring such secondary structural conformations of nucleic acids. Nonetheless,...
The Thermodynamic Basis of the Fuzzy Interaction of an Intrinsically Disordered Protein.
Angewandte Chemie (International ed. in English)
Oct 10, 2017
Many intrinsically disordered proteins (IDP) that fold upon binding retain conformational heterogeneity in IDP-target complexes. The thermodynamics of such fuzzy interactions is poorly understood. Herein we introduce a thermodynamic framework, based ...
Machine-learning-guided identification of protein secondary structures using spectral and structural descriptors.
Biomaterials science
May 27, 2025
Interrogation of the secondary structures of proteins is essential for designing and engineering more effective and safer protein-based biomaterials and other classes of theranostic materials. Protein secondary structures are commonly assessed using ...
KCD: A prediction web server of knowledge-based circular dichroism.
Protein science : a publication of the Protein Society
Apr 1, 2024
We present a web server that predicts the far-UV circular dichroism (CD) spectra of proteins by utilizing their three-dimensional (3D) structures from the Protein Data Bank (PDB). The main algorithm is based on the classical theory of optical activit...
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