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pro vyhledávání: '"Sander Roet"'
Autor:
Marten L. Chaillet, Gijs van der Schot, Ilja Gubins, Sander Roet, Remco C. Veltkamp, Friedrich Förster
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 17, p 13375 (2023)
Cryo-electron tomography provides 3D images of macromolecules in their cellular context. To detect macromolecules in tomograms, template matching (TM) is often used, which uses 3D models that are often reliable for substantial parts of the macromolec
Externí odkaz:
https://doaj.org/article/1b65b7ae68d847fb896e7403d35af438
Publikováno v:
Physical Review Research, Vol 3, Iss 3, p 033068 (2021)
Permeation of compounds through membranes is important in biological and engineering processes, e.g., drug delivery through lipid bilayers, anesthetics, or chemical reactor design. Simulations at the atomic scale can provide insight in the diffusive
Externí odkaz:
https://doaj.org/article/9c75e3992ce1486b82261f8d214100dd
Publikováno v:
Journal of Physical Chemistry B, 126(48), 10034-10044. American Chemical Society
Flexibility is essential for many proteins to function, but can be difficult to characterize. Experiments lack resolution in space and time, while the time scales involved are prohibitively long for straightforward molecular dynamics simulations. In
Publikováno v:
Journal of Chemical Theory and Computation
We propose to analyze molecular dynamics (MD) output via a supervised machine learning (ML) algorithm, the decision tree. The approach aims to identify the predominant geometric features which correlate with trajectories that transition between two a
Publikováno v:
Current protocolsLiterature CitedInternet Resources. 2(6)
Covalent inhibition has become more accepted in the past two decades, as illustrated by the clinical approval of several irreversible inhibitors designed to covalently modify their target. Elucidation of the structure-activity relationship and potenc