Research Highlights

Blind assessment of monomeric AlphaFold2 protein structure models with experimental NMR data 

Recent advances in molecular modeling of protein structures are changing the field of structural biology. AlphaFold-2 (AF2), an AI system developed by DeepMind, Inc., utilizes attention-based deep learning to predict models of protein structures with high accuracy. Since AF2 was trained on X-ray crystal and cryoEM structures, we assessed how accurately AF2 can model small, monomeric, solution protein NMR structures which (i) were not used in the AF2 training data set, and (ii) did not have homologous structures in the Protein Data Bank at the time of AF2 training.  In most of the cases investigated, the AF2 models fit the NMR data nearly as well, or sometimes better than, the corresponding NMR structure models previously deposited in the Protein Data Bank. These results provide benchmark NMR data for assessing new NMR data analysis and protein structure prediction methods. 


The Montelione Lab is happy to have 4 new undergraduate researchers for Spring 2024! Senior, John Ricciardi; Senior Emma Gormley; Sophomore Vivek Sinha; and Freshman, Alex White

Welcome second year postdoctoral fellow, Keith Fraga to Troy, NY! Keith is getting settled after his big move to New York in November 2023!

Welcome to Dr. Amit Gaur, Ph.D. in Molecular & Structural Biology starting as Research Scientist in our lab!

March 2024
Prof. Guy Montelione (Left) and Prof. John Karanicolas (Right) enjoying early spring snow while visiting RPI in March 2024.

The Montelione Lab and RPI Department of Chemistry and Chemical Biology hosted Professor John Karanicolas of Fox Chase Cancer Center and Temple University School of Pharmacy on March 15 2024.

Karanicolas presented his work “Emerging Opportunities in Computational Drug Discovery” at the departmental seminar for RPI faculty, staff, and students. We look forward to future work and continued collaboration with Professor Karanicolas.