Results 11 to 20 of about 1,526,997 (293)
Binding affinity and mechanisms of SARS-CoV-2 variants
Computational and Structural Biotechnology Journal, 2021 During the rapid worldwide spread of SARS-CoV-2, the viral genome has been undergoing numerous mutations, especially in the spike (S) glycoprotein gene that encode a type-I fusion protein, which plays an important role in the infectivity and ...
Yanqiang Han +4 more
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3pHLA-score improves structure-based peptide-HLA binding affinity prediction
Scientific Reports, 2022 Binding of peptides to Human Leukocyte Antigen (HLA) receptors is a prerequisite for triggering immune response. Estimating peptide-HLA (pHLA) binding is crucial for peptide vaccine target identification and epitope discovery pipelines.
Anja Conev +4 more
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GANsDTA: Predicting Drug-Target Binding Affinity Using GANs
Frontiers in Genetics, 2020 The computational prediction of interactions between drugs and targets is a standing challenge in drug discovery. State-of-the-art methods for drug-target interaction prediction are primarily based on supervised machine learning with known label ...
Lingling Zhao +4 more
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Biochemistry and Biophysics Reports, 2022 We analyzed the thermodynamics of binding of cocaine and several cocaine metabolites to a humanized anti-cocaine mAb (h2E2), which is under development for the treatment of cocaine use disorders, using isothermal titration calorimetry.
Terence L. Kirley, Andrew B. Norman
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Intracellular drug binding affinities by NMR [PDF]
Acta Crystallographica Section D Structural Biology, 2021 A commentary on the article by Luchinat et al. [(2021), Acta Cryst. D77, 1247–1258] where they describe an approach to identify the details of a compound binding to a molecular target using in-cell NMR to provide intracellular binding affinities.
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Molecules, 2023 The outbreak of coronavirus disease 2019 (COVID-19) has sparked an urgent demand for advanced diagnosis and vaccination worldwide. The discovery of high-affinity ligands is of great significance for vaccine and diagnostic reagent manufacturing. Targeting
Siyuan Song, Qinghong Shi
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Molecules, 2021 Glycan-targeting antibodies and pseudo-antibodies have been extensively studied for their stoichiometry, avidity, and their interactions with the rapidly modifying glycan shield of influenza A. Broadly neutralizing antiviral agents bind in the same order
Irene Maier +2 more
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A Beginner’s Guide to Molecular Docking
Sciences of Phytochemistry, 2022 In this opinion, the basics of molecular docking (MD) such as binding affinity, binding pose, and ligand interactions with common docking-related terminologies (Apo protein, positive control, native ligand, co-crystal inhibitors) are discussed.
James H. Zothantluanga, Dipak Chetia
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Site-Directed Mutagenesis and Site-Specific Binding Analysis of Calmodulin (CaM) [PDF]
, 2017 Calcium signaling is a major regulatory system in cells and a crucial part of cell biology. An important element in the decoding of intracellular calcium concentration into downstream processes is the ubiquitous and highly conserved calcium binding ...
Dokic, Yelena
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Binding Affinity via Docking: Fact and Fiction
Molecules, 2018 In 1982, Kuntz et al. published an article with the title “A Geometric Approach to Macromolecule-Ligand Interactions”, where they described a method “to explore geometrically feasible alignment of ligands and receptors of known ...
Tatu Pantsar, Antti Poso
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