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Transmembrane domains of fusion proteins promote stalk formation by inducing membrane disorder
Membrane fusion is a fundamental process involved in exocytosis, fertilization, or cell entry by enveloped viruses. Membrane fusion is …
PDF DOI bioRxiv
Transmembrane domains of fusion proteins promote stalk formation by inducing membrane disorder
Accelerating ligand discovery by combining Bayesian optimization with MMGBSA-based binding affinity calculations
Predicting protein-ligand binding affinity with high accuracy is critical in structure-based drug discovery. While docking methods …
Lucas Andersen, Max Rausch-Dupont, Alejandro Martínez León, Andrea Volkamer, Jochen S. Hub, Dietrich Klakow
PDF Cite DOI bioRxiv
Accelerating ligand discovery by combining Bayesian optimization with MMGBSA-based binding affinity calculations