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 …
Rational design of allosteric modulators: Challenges and successes
A Chatzigoulas, Z Cournia - Wiley Interdisciplinary Reviews …, 2021 - Wiley Online Library
Recent advances in structural biology and computational techniques have revealed
allosteric mechanisms for an abundance of targets leading to the establishment of rational …
allosteric mechanisms for an abundance of targets leading to the establishment of rational …
Attenuation of clinical and immunological outcomes during SARS‐CoV‐2 infection by ivermectin
GD de Melo, F Lazarini, F Larrous, L Feige… - EMBO molecular …, 2021 - embopress.org
The devastating pandemic due to SARS‐CoV‐2 and the emergence of antigenic variants
that jeopardize the efficacy of current vaccines create an urgent need for a comprehensive …
that jeopardize the efficacy of current vaccines create an urgent need for a comprehensive …
[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 …
[HTML][HTML] Nicotinic receptors: From protein allostery to computational neuropharmacology
M Cecchini, JP Changeux - Molecular Aspects of Medicine, 2022 - Elsevier
We propose an extension and further development of the Monod-Wyman-Changeux model
for allosteric transitions of regulatory proteins to brain communications and specifically to …
for allosteric transitions of regulatory proteins to brain communications and specifically to …
Towards design of drugs and delivery systems with the Martini coarse-grained model
LR Kjølbye, GP Pereira, A Bartocci, M Pannuzzo… - QRB …, 2022 - cambridge.org
Coarse-grained (CG) modelling with the Martini force field has come of age. By combining a
variety of bead types and sizes with a new mapping approach, the newest version of the …
variety of bead types and sizes with a new mapping approach, the newest version of the …
Positive allosteric modulators of Glycine receptors and their potential use in pain therapies
CI Gallagher, DA Ha, RJ Harvey… - Pharmacological …, 2022 - ASPET
Glycine receptors are ligand-gated ion channels that mediate synaptic inhibition throughout
the mammalian spinal cord, brainstem, and higher brain regions. They have recently …
the mammalian spinal cord, brainstem, and higher brain regions. They have recently …
Allosteric modulation of SHP2: Quest from known to unknown
N Wang, S Zhu, D Lv, Y Wang… - Drug Development …, 2023 - Wiley Online Library
Src homology‐2 domain‐containing protein tyrosine phosphatase‐2 (SHP2) is a key
regulatory factor in the cell cycle and its activating mutations play an important role in the …
regulatory factor in the cell cycle and its activating mutations play an important role in the …
Allosteric Cholesterol Site in Glycine Receptors Characterized through Molecular Simulations
F Jalalypour, RJ Howard, E Lindahl - The Journal of Physical …, 2024 - ACS Publications
Glycine receptors are pentameric ligand-gated ion channels that conduct chloride ions
across postsynaptic membranes to facilitate fast inhibitory neurotransmission. In addition to …
across postsynaptic membranes to facilitate fast inhibitory neurotransmission. In addition to …