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Macromolecular Substances

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Smart de novo Macromolecular Structure Modeling from Cryo-EM Maps.

Journal of molecular biology
The study of macromolecular structures has expanded our understanding of the amazing cell machinery and such knowledge has changed how the pharmaceutical industry develops new vaccines in recent years. Traditionally, X-ray crystallography has been th...

CryoRes: Local Resolution Estimation of Cryo-EM Density Maps by Deep Learning.

Journal of molecular biology
Recent progress in cryo-EM research has ignited a revolution in biological macromolecule structure determination. Resolution is an essential parameter for quality assessment of a cryo-EM density map, and it is known that resolution varies in differen...

The LightDock Server: Artificial Intelligence-powered modeling of macromolecular interactions.

Nucleic acids research
Computational docking is an instrumental method of the structural biology toolbox. Specifically, integrative modeling software, such as LightDock, arise as complementary and synergetic methods to experimental structural biology techniques. Ubiquitous...

Classification of helical polymers with deep-learning language models.

Journal of structural biology
Many macromolecules in biological systems exist in the form of helical polymers. However, the inherent polymorphism and heterogeneity of samples complicate the reconstruction of helical polymers from cryo-EM images. Currently, available 2D classifica...

Bonds and bytes: The odyssey of structural biology.

Current opinion in structural biology
Characterizing structural and dynamic properties of proteins and large macromolecular assemblies is crucial to understand the molecular mechanisms underlying biological functions. In the field of structural biology, no single method comprehensively r...

Predictive modeling and cryo-EM: A synergistic approach to modeling macromolecular structure.

Biophysical journal
Over the last 15 years, structural biology has seen unprecedented development and improvement in two areas: electron cryo-microscopy (cryo-EM) and predictive modeling. Once relegated to low resolutions, single-particle cryo-EM is now capable of achie...

Magnetic Resonance Spectroscopy Quantification Aided by Deep Estimations of Imperfection Factors and Macromolecular Signal.

IEEE transactions on bio-medical engineering
OBJECTIVE: Magnetic Resonance Spectroscopy (MRS) is an important technique for biomedical detection. However, it is challenging to accurately quantify metabolites with proton MRS due to serious overlaps of metabolite signals, imperfections because of...

Integrating machine learning with -SAS for enhanced structural analysis in small-angle scattering: applications in biological and artificial macromolecular complexes.

The European physical journal. E, Soft matter
Small-Angle Scattering (SAS), encompassing both X-ray (SAXS) and Neutron (SANS) techniques, is a crucial tool for structural analysis at the nanoscale, particularly in the realm of biological macromolecules. This paper explores the intricacies of SAS...

Overcoming the preferred-orientation problem in cryo-EM with self-supervised deep learning.

Nature methods
While advances in single-particle cryo-EM have enabled the structural determination of macromolecular complexes at atomic resolution, particle orientation bias (the 'preferred' orientation problem) remains a complication for most specimens. Existing ...

AI-based methods for biomolecular structure modeling for Cryo-EM.

Current opinion in structural biology
Cryo-electron microscopy (Cryo-EM) has revolutionized structural biology by enabling the determination of macromolecular structures that were challenging to study with conventional methods. Processing cryo-EM data involves several computational steps...