The power and pitfalls of AlphaFold2 for structure prediction beyond rigid globular proteins

V Agarwal, AC McShan - Nature Chemical Biology, 2024 - nature.com
Artificial intelligence-driven advances in protein structure prediction in recent years have
raised the question: has the protein structure-prediction problem been solved? Here, with a …

Application of artificial intelligence in drug design: A review

S Singh, N Kaur, A Gehlot - Computers in Biology and Medicine, 2024 - Elsevier
Artificial intelligence (AI) is a field of computer science that involves acquiring information,
develo** rule bases, and mimicking human behaviour. The fundamental concept behind …

The impact of AI‐based modeling on the accuracy of protein assembly prediction: Insights from CASP15

B Ozden, A Kryshtafovych… - … : Structure, Function, and …, 2023 - Wiley Online Library
In CASP15, 87 predictors submitted around 11 000 models on 41 assembly targets. The
community demonstrated exceptional performance in overall fold and interface contact …

[HTML][HTML] AI-driven deep learning techniques in protein structure prediction

L Chen, Q Li, KFA Nasif, Y **e, B Deng, S Niu… - International journal of …, 2024 - mdpi.com
Protein structure prediction is important for understanding their function and behavior. This
review study presents a comprehensive review of the computational models used in …

NMR investigations of glycan conformation, dynamics, and interactions

J Angulo, A Ardá, S Bertuzzi, A Canales… - Progress in Nuclear …, 2024 - Elsevier
Glycans are ubiquitous in nature, decorating our cells and serving as the initial points of
contact with any visiting entities. These glycan interactions are fundamental to host …

NMR-Chemical-Shift-Driven Protocol Reveals the Cofactor-Bound, Complete Structure of Dynamic Intermediates of the Catalytic Cycle of Oncogenic KRAS G12C …

M Gadanecz, Z Fazekas, G Pálfy… - International Journal of …, 2023 - mdpi.com
In this work, catalytically significant states of the oncogenic G12C variant of KRAS, those of
Mg2+-free and Mg2+-bound GDP-loaded forms, have been determined using CS-Rosetta …

Analysis of the Structural Dynamics of Proteins in the Ligand-Unbound and-Bound States by Diffracted X-ray Tracking

M Oda - International Journal of Molecular Sciences, 2023 - mdpi.com
Although many protein structures have been determined at atomic resolution, the majority of
them are static and represent only the most stable or averaged structures in solution. When …

Computational biology and artificial intelligence in mRNA vaccine design for cancer immunotherapy

S Imani, X Li, K Chen, M Maghsoudloo… - Frontiers in Cellular …, 2025 - frontiersin.org
Messenger RNA (mRNA) vaccines offer an adaptable and scalable platform for cancer
immunotherapy, requiring optimal design to elicit a robust and targeted immune response …

Progress, Challenges and Opportunities of NMR and XL-MS for Cellular Structural Biology

Z Zhang, Q Zhao, Z Gong, R Du, M Liu, Y Zhang… - JACS Au, 2024 - ACS Publications
The validity of protein structures and interactions, whether determined under ideal laboratory
conditions or predicted by AI tools such as Alphafold2, to precisely reflect those found in …

Deciphering olfactory receptor binding mechanisms: a structural and dynamic perspective on olfactory receptors

J Wang, Q Zhang, W Fan, Q Shi, J Mao, J **e… - Frontiers in Molecular …, 2025 - frontiersin.org
Olfactory receptors, classified as G-protein coupled receptors (GPCRs), have been a subject
of scientific inquiry since the early 1950s. Historically, investigations into the sensory …