148 citations · 745 across the 26 of their papers we have counts for
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cond-mat.soft2021★ 21 cited
Assessing models of force-dependent unbinding rates via infrequent metadynamics
Willmor J. Peña Ccoa, Glen M. Hocky
Protein-ligand interactions are crucial for a wide range of physiological processes. Many cellular functions result in these non-covalent `bonds' being mechanically strained, and t…
physics.chem-ph2021★ 53 cited
Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories
Heidi Klem, Glen M. Hocky, Martin McCullagh
Determining the optimal number and identity of structural clusters from an ensemble of molecular configurations continues to be a challenge. Recent structural clustering methods ha…
cond-mat.stat-mech2021★ 65 cited
Natural Language Processing Models That Automate Programming Will Transform Chemistry Research and Teaching
Glen M. Hocky, Andrew D. White
Natural language processing models have emerged that can generate usable software and automate a number of programming tasks with high fidelity. These tools have yet to have an imp…