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Depletion of the protein hydration shell with increasing temperature observed by small-angle X-ray scattering and molecular simulations
The hydration shell is an integral part of proteins since it plays key roles for conformational transitions, molecular recognition, and …
Johanna Linse, Hyun Sun Cho, Friedrich Schotte, Philip Anfinrud, Jochen Hub
PDF DOI bioRxiv
Depletion of the protein hydration shell with increasing temperature observed by small-angle X-ray scattering and molecular simulations
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 Hub, Dietrich Klakow
PDF Cite DOI bioRxiv
Accelerating ligand discovery by combining Bayesian optimization with MMGBSA-based binding affinity calculations
Hydration shells of globular and intrinsically disordered proteins: effects of amino acid composition, peptide conformation, and force fields
The protein hydration shell is a key mediator of processes such as molecular recognition, protein folding, and proton transfer. How …
PDF DOI bioRxiv
Hydration shells of globular and intrinsically disordered proteins: effects of amino acid composition, peptide conformation, and force fields
Tau accelerates tubulin exchange in the microtubule lattice
Microtubules are cytoskeletal filaments that exhibit dynamic tip instability and, as recent discoveries reveal, possess a dynamic …
Subham Biswas, Rahul Grover, Cordula Reuther, Chetan S Poojari, M. Reza Shaebani, Mona Grünewald, Amir Zablotsky, Jochen Hub, Stefan Diez, Karin John, Laura Schaedel
PDF DOI bioRxiv
Tau accelerates tubulin exchange in the microtubule lattice