[HTML][HTML] Delineating the activation mechanism and conformational landscape of a class BG protein-coupled receptor glucagon receptor

Y Wang, M Li, W Liang, X Shi, J Fan, R Kong… - Computational and …, 2022 - Elsevier
Class BG protein-coupled receptors (GPCRs) are important targets in the treatment of
metabolic syndrome and diabetes. Although multiple structures of class B GPCRs–G protein …

Machine learning-based modeling of olfactory receptors in their inactive state: human OR51E2 as a case study

M Alfonso-Prieto, R Capelli - Journal of Chemical Information and …, 2023 - ACS Publications
Atomistic-level investigation of olfactory receptors (ORs) is a challenging task due to the
experimental/computational difficulties in the structural determination/prediction for members …

[HTML][HTML] Leri: a web-server for identifying protein functional networks from evolutionary couplings

NJ Cheung, ATJ Peter, B Kornmann - Computational and Structural …, 2021 - Elsevier
Abstract Information on the co-evolution of amino acid pairs in a protein can be used for
endeavors such as protein engineering, mutation design, and structure prediction. Here we …

[HTML][HTML] AlloViz: A tool for the calculation and visualisation of protein allosteric communication networks

F Nerín-Fonz, C Caprai, A Morales-Pastor… - Computational and …, 2024 - Elsevier
Allostery, the presence of functional interactions between distant parts of proteins, is a
critical concept in the field of biochemistry and molecular biology, particularly in the context …

[HTML][HTML] Delineating the conformational landscape and intrinsic properties of the angiotensin II type 2 receptor using a computational study

X Cong, X Zhang, X Liang, X He, Y Tang… - Computational and …, 2022 - Elsevier
As a key regulator for the renin-angiotensin system, a class AG protein-coupled receptor
(GPCR), AngII type 2 receptor (AT 2 R), plays a pivotal role in the homeostasis of the …

Ligand based conformational space studies of the μ-opioid receptor

DM Sena Jr, X Cong, A Giorgetti - Biochimica et Biophysica Acta (BBA) …, 2021 - Elsevier
Background G protein-coupled receptors (GPCRs) comprise a family of membrane proteins
that can be activated by a variety of external factors. The μ-opioid receptor (MOR), a class A …

[HTML][HTML] Evolution of frustrated and stabilising contacts in reconstructed ancient proteins

M Crippa, D Andreghetti, R Capelli, G Tiana - European Biophysics …, 2021 - Springer
Energetic properties of a protein are a major determinant of its evolutionary fitness. Using a
reconstruction algorithm, dating the reconstructed proteins and calculating the interaction …

[HTML][HTML] CovET: A covariation-evolutionary trace method that identifies protein structure–function modules

DM Konecki, S Hamrick, C Wang, MA Agosto… - Journal of Biological …, 2023 - ASBMB
Measuring the relative effect that any two sequence positions have on each other may
improve protein design or help better interpret coding variants. Current approaches use …