AIMC Topic: Models, Structural

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Accelerating crystal structure determination with iterative AlphaFold prediction.

Acta crystallographica. Section D, Structural biology Feb 27, 2023
Experimental structure determination can be accelerated with artificial intelligence (AI)-based structure-prediction methods such as AlphaFold. Here, an automatic procedure requiring only sequence information and crystallographic data is presented th...
Artificial Intelligence Databases, Protein Models, Structural Crystallography
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20 years of crystal hits: progress and promise in ultrahigh-throughput crystallization screening.

Acta crystallographica. Section D, Structural biology Feb 27, 2023
Diffraction-based structural methods contribute a large fraction of the biomolecular structural models available, providing a critical understanding of macromolecular architecture. These methods require crystallization of the target molecule, which r...
Biomedical Research Robotics High-Throughput Screening Assays Crystallization Models, Structural
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Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures.

Journal of chemical information and modeling Sep 13, 2022
The availability of AlphaFold2 has led to great excitement in the scientific community─particularly among drug hunters─due to the ability of the algorithm to predict protein structures with high accuracy. However, beyond globally accurate protein str...
Prospective Studies Deep Learning Protein Binding Proteins Molecular Dynamics Simulation Ligands Thermodynamics Models, Structural
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DeepTracer for fast de novo cryo-EM protein structure modeling and special studies on CoV-related complexes.

Proceedings of the National Academy of Sciences of the United States of America Jan 12, 2021
Information about macromolecular structure of protein complexes and related cellular and molecular mechanisms can assist the search for vaccines and drug development processes. To obtain such structural information, we present DeepTracer, a fully aut...
SARS-CoV-2 Deep Learning Molecular Structure Cryoelectron Microscopy Viral Proteins Models, Structural
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