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Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships
(Wiley-Blackwell, 2017-09-01)
Falcipain-2 ( FP-2) is a major hemoglobinase of Plasmodium falciparum, considered an important drug target for the development of antimalarials. A previous study reported a novel series of 20 reversible peptide-based ...
Free energies underlying ion binding and transport in protein channels: Free energy perturbation simulations of ion binding and selectivity for valinomycin
(Royal Soc Chemistry, 1991)
As a step to increasing the reliability of the calculation of free energies underlying ion binding and transport in protein channels, free energy perturbation simulations have been performed for the binding of alkali-metal ...
Structural modeling of high-affinity thyroid receptor-ligand complexes
(SPRINGER, 2010)
Understanding the molecular basis of the binding modes of natural and synthetic ligands to nuclear receptors is fundamental to our comprehension of the activation mechanism of this important class of hormone regulated ...
Structural modeling of high-affinity thyroid receptor-ligand complexes
(SpringerHeidelberg, 2010)
Understanding the molecular basis of the binding modes of natural and synthetic ligands to nuclear receptors is fundamental to our comprehension of the activation mechanism of this important class of hormone regulated ...
Thermodynamic and structural aspects of molecular recognition in mannose-binding protein complexes: a theoretical study over HRP-ArtinM association
(Springer, 2021-03-15)
The biomolecular recognition of D-mannose-binding lectin from Artocarpus heterophyllus (ArtinM) by Horseradish Peroxidase (HRP) mediated by glycosylation allows their application in a multitude of biological systems. The ...
Accuracy assessment of an automated MMGBSA-based protocol to estimate binding free energies on the PDBbind data set
(2015)
In the drug discovery process, one of the more challenging issues is the calculation of the free binding
energies (DG) of a large set of small molecules to molecular targets of clinical interest. In this regard, ...
Developing an automated MMGBSA-based protocol to es•timate binding free energies of protein-ligand complexes
(2014)
Computer-aided drug design1 have had a high relevance in the inves ga on of the interac on of small organic molecules
with molecular targets of clinical interest, being the most fundamental goal the predic on of whether ...
Plausible binding mode of the active α4β1 antagonist, MK-0617, determined by docking and free energy calculations
(World Scientific, 2012-12)
In the last years, the development of small molecule antagonists of VLA-4 for the treatment of diseases, where cell tra±cking and activation are important, has increased considerably. Among them, the MK-0617 ligand has ...