Along the allostery stream: Recent advances in computational methods for allosteric drug discovery
D Ni, Z Chai, Y Wang, M Li, Z Yu, Y Liu… - Wiley …, 2022 - Wiley Online Library
Allostery is a universal, biological phenomenon in which orthosteric sites are fine‐tuned by
topologically distal allosteric sites triggered by perturbations, such as ligand binding, residue …
topologically distal allosteric sites triggered by perturbations, such as ligand binding, residue …
Targeting key proteins involved in transcriptional regulation for cancer therapy: Current strategies and future prospective
H Pei, W Guo, Y Peng, H Xiong… - Medicinal Research …, 2022 - Wiley Online Library
The key proteins involved in transcriptional regulation play convergent roles in cellular
homeostasis, and their dysfunction mediates aberrant gene expressions that underline the …
homeostasis, and their dysfunction mediates aberrant gene expressions that underline the …
[HTML][HTML] Allostery: allosteric cancer drivers and innovative allosteric drugs
Here, we discuss the principles of allosteric activating mutations, propagation downstream of
the signals that they prompt, and allosteric drugs, with examples from the Ras signaling …
the signals that they prompt, and allosteric drugs, with examples from the Ras signaling …
[HTML][HTML] G protein-coupled receptors (GPCRs): advances in structures, mechanisms, and drug discovery
M Zhang, T Chen, X Lu, X Lan, Z Chen… - Signal Transduction and …, 2024 - nature.com
G protein-coupled receptors (GPCRs), the largest family of human membrane proteins and
an important class of drug targets, play a role in maintaining numerous physiological …
an important class of drug targets, play a role in maintaining numerous physiological …
[HTML][HTML] Protein conformational ensembles in function: roles and mechanisms
The sequence-structure-function paradigm has dominated twentieth century molecular
biology. The paradigm tacitly stipulated that for each sequence there exists a single, well …
biology. The paradigm tacitly stipulated that for each sequence there exists a single, well …
Design and engineering of allosteric communications in proteins
J Chen, YL Vishweshwaraiah, NV Dokholyan - Current opinion in structural …, 2022 - Elsevier
Allostery in proteins plays an important role in regulating protein activities and influencing
many biological processes such as gene expression, enzyme catalysis, and cell signaling …
many biological processes such as gene expression, enzyme catalysis, and cell signaling …
Molecular dynamics simulations establish the molecular basis for the broad allostery hotspot distributions in the tetracycline repressor
It is imperative to identify the network of residues essential to the allosteric coupling for the
purpose of rationally engineering allostery in proteins. Deep mutational scanning analysis …
purpose of rationally engineering allostery in proteins. Deep mutational scanning analysis …
[HTML][HTML] Machine learning approaches in predicting allosteric sites
F Nerín-Fonz, Z Cournia - Current Opinion in Structural Biology, 2024 - Elsevier
Allosteric regulation is a fundamental biological mechanism that can control critical cellular
processes via allosteric modulator binding to protein distal functional sites. The advantages …
processes via allosteric modulator binding to protein distal functional sites. The advantages …
Alchemical Free Energy Calculations on Membrane-Associated Proteins
Membrane proteins have diverse functions within cells and are well-established drug
targets. The advances in membrane protein structural biology have revealed drug and lipid …
targets. The advances in membrane protein structural biology have revealed drug and lipid …
Predicting protein–membrane interfaces of peripheral membrane proteins using ensemble machine learning
A Chatzigoulas, Z Cournia - Briefings in Bioinformatics, 2022 - academic.oup.com
Abnormal protein–membrane attachment is involved in deregulated cellular pathways and
in disease. Therefore, the possibility to modulate protein–membrane interactions represents …
in disease. Therefore, the possibility to modulate protein–membrane interactions represents …