The ensemble nature of allostery

HN Motlagh, JO Wrabl, J Li, VJ Hilser - Nature, 2014 - nature.com
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 …

Protein allostery and conformational dynamics

J Guo, HX Zhou - Chemical reviews, 2016 - ACS Publications
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) …

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 …

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 …

Eigenvector centrality for characterization of protein allosteric pathways

CFA Negre, UN Morzan… - Proceedings of the …, 2018 - National Acad Sciences
Determining the principal energy-transfer pathways responsible for allosteric communication
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 …

Emerging computational methods for the rational discovery of allosteric drugs

JR Wagner, CT Lee, JD Durrant, RD Malmstrom… - Chemical …, 2016 - ACS Publications
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 …

[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 …

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 …

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 …