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Nucleic Acids Research|January 19, 2010
Aromatic N versus aromatic F: bioisosterism discovered in RNA base pairing interactions leads to a novel class of universal base analogsAlrun N Koller, Jelena Bozilovic, Joachim W Engels, et al.Chemical Research in Toxicology|April 26, 2021
Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and ToxicityChaitanya K Jaladanki, Samima Khatun, Holger Gohlke, et al.Journal of Enzyme Inhibition and Medicinal Chemistry|January 22, 2021
Discovery of new acetylcholinesterase inhibitors for Alzheimer's disease: virtual screening and <i>in vitro</i> characterisationBenoit David, Pascal Schneider, Philipp Schäfer, et al.Nature Communications|March 20, 2025
TopEC: prediction of Enzyme Commission classes by 3D graph neural networks and localized 3D protein descriptorKarel van der Weg, Erinc Merdivan, Marie Piraud, et al.Journal of Computational Chemistry|December 28, 2019
Dimerization energetics of the G-protein coupled bile acid receptor TGR5 from all-atom simulationsLucas Wäschenbach, Christoph G W Gertzen, Verena Keitel, et al.Chemical Communications (Cambridge, England)|June 9, 2020
Binding modes of thioflavin T and Congo red to the fibril structure of amyloid-β(1-42)Benedikt Frieg, Lothar Gremer, Henrike Heise, et al.Archiv Der Pharmazie|February 6, 2024
Extracting binding energies and binding modes from biomolecular simulations of fragment binding to endothiapepsinBirte Schmitz, Benedikt Frieg, Nadine Homeyer, et al.Journal of Molecular Graphics & Modelling|July 10, 2013
The emerging role of cloud computing in molecular modellingJean-Paul Ebejer, Simone Fulle, Garrett M Morris, et al.Nucleic Acids Research|April 24, 2013
CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and functionDennis M Krüger, Prakash Chandra Rathi, Christopher Pfleger, et al.Journal of Chemical Information and Modeling|August 21, 2013
From determinants of RUNX1/ETO tetramerization to small-molecule protein-protein interaction inhibitors targeting acute myeloid leukemiaAlexander Metz, Julia Schanda, Manuel Grez, et al.Pageof 30