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Current Opinion in Structural Biology|January 28, 2026
Decrypting cryptic pockets with physics-based simulations and artificial intelligenceSi Zhang, Gregory R BowmanJournal of Chemical Theory and Computation|April 7, 2026
How Well Can AI and Physics-Based Simulations Predict the Probability a Cryptic Pocket Is Open?Si Zhang, Justin J Miller, Gregory R BowmanBiorxiv : the Preprint Server for Biology|February 6, 2026
AI-Based Methods for Cryptic Pocket Detection Are Fast and Qualitative Compared to Quantitatively Predictive SimulationsSi Zhang, Justin J Miller, Gregory R BowmanBiorxiv : the Preprint Server for Biology|June 4, 2026
AE-PocketMiner Uses Attention to Simultaneously Predict Cryptic Pockets and Their Allosteric CouplingSi Zhang, Prajna Mishra, Devin Kelly, et al.The Journal of Chemical Physics|October 9, 2012
Improved coarse-graining of Markov state models via explicit consideration of statistical uncertaintyGregory R BowmanJournal of Computational Chemistry|June 17, 2015
Accurately modeling nanosecond protein dynamics requires at least microseconds of simulationGregory R BowmanMethods in Molecular Biology (Clifton, N.J.)|September 25, 2013
A tutorial on building markov state models with MSMBuilder and coarse-graining them with BACEGregory R BowmanAnnual Review of Biomedical Data Science|April 11, 2024
AlphaFold and Protein Folding: Not Dead Yet! The Frontier Is Conformational EnsemblesGregory R BowmanJournal of Chemical Theory and Computation|March 11, 2017
Quantifying Allosteric Communication via Both Concerted Structural Changes and Conformational Disorder with CARDSSukrit Singh, Gregory R BowmanBiorxiv : the Preprint Server for Biology|July 15, 2025
Pathogenic <i>BRCA1</i> mutations disrupt allosteric control by <i>BARD1</i>Ayan Bhattacharjee, Gregory R BowmanPageof 91