Now showing items 1-10 of 16
B-lactoglobulin's conformational requirements for ligand binding at the calyx and the dimer interphase : a flexible docking study
(Public Library of Science, 2013)
A thermodynamic analysis of the binding specificity between four human pdz domains and eight host, viral and designed ligands
(MDPI AG, 2021-08)
PDZ domains are binding modules mostly involved in cell signaling and cell–cell junctions. These domains are able to recognize a wide variety of natural targets and, among the PDZ partners, viruses have been discovered to ...
Electrochemical and Photophysical Properties of Ruthenium(II) Complexes Equipped with Sulfurated Bipyridine Ligands
(American Chemical Society, 2020-03)
The development of new solar-to-fuel scenarios is of great importance, but the construction of molecular systems that convert sunlight into chemical energy represents a challenge. One specific issue is that the molecular ...
A Computational Study of the Protein-Ligand Interactions in CDK2 Inhibitors: Using Quantum Mechanics/Molecular Mechanics Interaction Energy as a Predictor of the Biological Activity
(Biophysical SocietyBIOPOLIMERNueva York, Estados Unidos, 2022)
NNAlign-MA; MHC peptidome deconvolution for accurate MHC binding motif characterization and improved t-cell epitope predictions
(American Society for Biochemistry and Molecular Biology, 2019-10)
The set of peptides presented on a cell´s surface by MHC molecules is known as the immunopeptidome. Current mass spectrometry technologies allow for identification of large peptidomes, and studies have proven these data ...
Design, synthesis and evaluation of cholinesterase hybrid inhibitors using a natural steroidal alkaloid as precursor
(Academic Press Inc Elsevier Science, 2021-06-11)
To date, Alzheimers disease is the most alarming neurodegenerative disorder worldwide. This illness is multifactorialin nature and cholinesterase inhibitors have been the ones used in clinical treatments. In this context,many ...
Attacking the SARS-CoV-2 Replication Machinery with the Pathogen Box’s Molecules
(Bentham Science Publishers, 2023)
Introduction: The world is currently facing a pandemic caused by the new coronavirus disease 2019 (COVID-19), caused by the SARS-CoV-2 virus. Viral transcription and replication are within the fundamental processes of any ...
Ligandos tipo salen en química de coordinación: Una breve revisión
(Universidad de Los Andes. Facultad de Ingeniería, 2018-09)
Ochenta y cinco años después de la publicación de los primeros complejos con el ligando salen (N,N?-bis(salicilideno)etilendiamina), este sigue ocupando un papel preponderante en la química de coordinación. Esto es ...
ChemVA: Interactive visual analysis of chemical compound similarity in virtual screening
(IEEE Computer Society, 2021-02-13)
In the modern drug discovery process, medicinal chemists deal with the complexity of analysis of large ensembles of candidate molecules. Computational tools, such as dimensionality reduction (DR) and classification, are ...