Fucosidases from the human gut symbiont Ruminococcus gnavus
The availability and repartition of fucosylated glycans within the gastrointestinal tract
contributes to the adaptation of gut bacteria species to ecological niches. To access this …
contributes to the adaptation of gut bacteria species to ecological niches. To access this …
Blinded prediction of protein–ligand binding affinity using Amber thermodynamic integration for the 2018 D3R grand challenge 4
J Zou, C Tian, C Simmerling - Journal of computer-aided molecular design, 2019 - Springer
In the framework of the 2018 Drug Design Data Resource grand challenge 4, blinded
predictions on relative binding free energy were performed for a set of 39 ligands of the …
predictions on relative binding free energy were performed for a set of 39 ligands of the …
Structural and ligand binding analysis of the pet allergens Can f 1 and Fel d 7
Introduction Pet lipocalins are respiratory allergens with a central hydrophobic ligand-
binding cavity called a calyx. Molecules carried in the calyx by allergens are suggested to …
binding cavity called a calyx. Molecules carried in the calyx by allergens are suggested to …
Computational prediction of hot spots and binding site of inhibitor NSC23766 on Rac1 binding with Tiam1
Rac1 is a small signaling protein, which belongs to the Rho subfamily of Ras superfamily. It
is activated by binding GTP and inactivated by exchanging GDP for GTP. The ability of …
is activated by binding GTP and inactivated by exchanging GDP for GTP. The ability of …
GAG positioning on IL-1RI; A mechanism regulated by dual effect of glycosylation
M Azimzadeh Irani, MR Ejtehadi - Glycobiology, 2019 - academic.oup.com
IL-1RI is the signaling receptor for the IL-1 family of cytokines that are involved in
establishment of the innate and acquired immune systems. Glycosylated extracellular (EC) …
establishment of the innate and acquired immune systems. Glycosylated extracellular (EC) …
[HTML][HTML] MMGB/SA Consensus Estimate of the Binding Free Energy Between the Novel Coronavirus Spike Protein to the Human ACE2 Receptor.
N Forouzesh, AV Onufriev - BioRxiv, 2020 - ncbi.nlm.nih.gov
The ability to estimate protein-protein binding free energy in a computationally efficient via a
physics-based approach is beneficial to research focused on the mechanism of viruses …
physics-based approach is beneficial to research focused on the mechanism of viruses …
Binding free energy of the novel coronavirus spike protein and the human ace2 receptor: An mmgb/sa computational study
N Forouzesh - Proceedings of the 11th ACM International Conference …, 2020 - dl.acm.org
The ability to estimate protein-protein binding free energy in a computationally efficient via a
physics-based approach is beneficial to research focused on the mechanism of viruses …
physics-based approach is beneficial to research focused on the mechanism of viruses …
Botulinum neurotoxin inhibitor binding dynamics and kinetics relevant for drug design
KB Patel, O Kononova, S Cai, V Barsegov… - … et Biophysica Acta (BBA …, 2021 - Elsevier
Background A natural product analog, 3-(4-nitrophenyl)-7H-furo [3, 2-g] chromen-7-one,
which is a nitrophenyl psoralen (NPP) was found to be an effective inhibitor of botulinum …
which is a nitrophenyl psoralen (NPP) was found to be an effective inhibitor of botulinum …
Homology model of a catalytically competent bifunctional Rel protein
M Civera, S Sattin - Frontiers in Molecular Biosciences, 2021 - frontiersin.org
Bacteria have developed different bet hedging strategies to survive hostile environments
and stressful conditions with persistency being maybe the most elegant yet still poorly …
and stressful conditions with persistency being maybe the most elegant yet still poorly …
Pan-specific and partially selective dye-labeled peptidic inhibitors of the polycomb paralog proteins
N Milosevich, J McFarlane, MC Gignac, J Li… - Bioorganic & Medicinal …, 2020 - Elsevier
Epigenetic regulation of gene expression is in part controlled by post-translational
modifications on histone proteins. Histone methylation is a key epigenetic mark that controls …
modifications on histone proteins. Histone methylation is a key epigenetic mark that controls …