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physics.chem-ph2026
Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-1
William Dawson, Louis Beal, Marco Zaccaria +1
Predicting how protein mutations affect drug binding remains a major challenge, particularly when the mutations are distal from the binding site. In this study, we introduce a coup…
physics.chem-ph2023★ 2 cited
Exploratory Data Science on Supercomputers for Quantum Mechanical Calculations
William Dawson, Louis Beal, Laura E. Ratcliff +3
Literate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is ap…