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Atomic-Resolution Simulations Predict a Transition State for Vesicle Fusion Defined by Contact of a Few Lipid Tails., , and . PLoS Comput. Biol., (2010)Adaptive Ensemble Biomolecular Applications at Scale., , , , , and . SN Comput. Sci., 1 (2): 104 (2020)Persistent voids: a new structural metric for membrane fusion., , , , , and . Bioinform., 23 (14): 1753-1759 (2007)Combining Mutual Information with Structural Analysis to Screen for Functionally Important Residues in Influenza Hemagglutinin., and . Pacific Symposium on Biocomputing, page 492-503. (2009)Control of Membrane Fusion Mechanism by Lipid Composition: Predictions from Ensemble Molecular Dynamics., and . PLoS Comput. Biol., (2007)Excess positional mutual information predicts both local and allosteric mutations affecting beta lactamase drug resistance., and . Bioinform., 32 (22): 3420-3427 (2016)Computational Biology in the Cloud: Methods and New Insights from Computing at Scale.. Pacific Symposium on Biocomputing, page 451-453. World Scientific Publishing, (2013)gmxapi: a high-level interface for advanced control and extension of molecular dynamics simulations., , and . Bioinform., 34 (22): 3945-3947 (2018)gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support., , and . PLoS Comput. Biol., (2022)Copernicus: a new paradigm for parallel adaptive molecular dynamics., , , , , , , , , and . SC, page 60:1-60:10. ACM, (2011)