The ensemble nature of allostery
Allostery is the process by which biological macromolecules (mostly proteins) transmit the
effect of binding at one site to another, often distal, functional site, allowing for regulation of …
effect of binding at one site to another, often distal, functional site, allowing for regulation of …
Protein allostery and conformational dynamics
The functions of many proteins are regulated through allostery, whereby effector binding at a
distal site changes the functional activity (eg, substrate binding affinity or catalytic efficiency) …
distal site changes the functional activity (eg, substrate binding affinity or catalytic efficiency) …
The SARS-CoV-2 Spike variant D614G favors an open conformational state
RA Mansbach, S Chakraborty, K Nguyen… - Biophysical …, 2021 - cell.com
The COVID-19 global pandemic is an international health emergency. It is caused by the
SARS-CoV-2 virus, which binds with its trimeric Spike protein to the ACE2 receptor in the …
SARS-CoV-2 virus, which binds with its trimeric Spike protein to the ACE2 receptor in the …
PI3K inhibitors: review and new strategies
M Zhang, H Jang, R Nussinov - Chemical science, 2020 - pubs.rsc.org
The search is on for effective specific inhibitors for PI3Kα mutants. PI3Kα, a critical lipid
kinase, has two subunits, catalytic and inhibitory. PIK3CA, the gene that encodes the p110α …
kinase, has two subunits, catalytic and inhibitory. PIK3CA, the gene that encodes the p110α …
Eigenvector centrality for characterization of protein allosteric pathways
Determining the principal energy-transfer pathways responsible for allosteric communication
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …
Principles and overview of sampling methods for modeling macromolecular structure and dynamics
T Maximova, R Moffatt, B Ma, R Nussinov… - PLoS computational …, 2016 - journals.plos.org
Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …
how macromolecules carry out their functions in the cell. Significant advances have been …
Emerging computational methods for the rational discovery of allosteric drugs
Allosteric drug development holds promise for delivering medicines that are more selective
and less toxic than those that target orthosteric sites. To date, the discovery of allosteric …
and less toxic than those that target orthosteric sites. To date, the discovery of allosteric …
[HTML][HTML] Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular …
MCR Melo, RC Bernardi… - The Journal of …, 2020 - pubs.aip.org
Molecular interactions are essential for regulation of cellular processes from the formation of
multi-protein complexes to the allosteric activation of enzymes. Identifying the essential …
multi-protein complexes to the allosteric activation of enzymes. Identifying the essential …
Controlling allosteric networks in proteins
NV Dokholyan - Chemical reviews, 2016 - ACS Publications
Allosteric transition, defined as conformational changes induced by ligand binding, is one of
the fundamental properties of proteins. Allostery has been observed and characterized in …
the fundamental properties of proteins. Allostery has been observed and characterized in …
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 …