A structural bioinformatics laboratory at Rensselaer Polytechnic Institute investigating structural dynamics underlying protein function. Our work is a combination of computational methods using biophysical data to elucidate mechanisms of biological processes.
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.
Milestones
Graduate student Rebecca Greene-Cramer has been awarded the 2024 Slezak Memorial Fellowship. This fellowship is awarded to a 3rd or 4th year RPI chemistry graduate student who has an excellent academic record and has shown outstanding research performance. Congratulations Rebecca!!
Congratulations to Reena Caplan, Alexander White, and Suren Zakian who have each been awarded a Chemistry Summer Undergraduate Research Program (C-SURP) Fellowship to pursue research projects in our lab in the summer 2024.
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.
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