Results 101 to 110 of about 18,856 (214)
Ligand‐Induced Electronic Response Enables Predictive QM/MM Simulations
Advanced Science, Volume 13, Issue 17, 23 March 2026.Quantum mechanics/molecular mechanics (QM/MM) simulations are powerful tools for modeling complex molecular systems; however, their predictability has been constrained by the ambiguous definition of the QM region. An electronically informed protocol is introduced that defines QM regions by quantifying guest‐induced orbital shifts and charge ...
Nichika Ozawa +2 more
wiley +1 more source
Engineering Allostery into Proteins
, 2019 Our ability to engineer protein structure and function has grown dramatically over recent years. Perhaps the next level in protein design is to develop proteins whose function can be regulated in response to various stimuli, including ligand binding, pH changes, and light.
Scott D, Gorman +3 more
openaire +3 more sources
Insights into the activation mechanism of class I HDAC complexes by inositol phosphates
Nature Communications, 2016 Class I histone deacetylase complexes can be activated by inositol phosphates. Here, the authors investigate the stereochemical requirements for activation; use the crystal structure to understand substrate recognition, and suggest an entropically driven
Peter J. Watson +9 more
doaj +1 more source
Allosteric cross-talk in chromatin can mediate drug-drug synergy
Nature Communications, 2017 Allostery and drug-drug synergism can yield potential novel therapies with existing molecules. Here, the authors provide evidence that two unrelated drugs have increased cytotoxicity in cancer cells, which coincides with increased formation of chromatin ...
Zenita Adhireksan +7 more
doaj +1 more source
NMR Line Shapes and Multi-State Binding Equilibria [PDF]
, 2012 Biological function of proteins relies on conformational transitions and binding of specific ligands. Protein-ligand interactions are thermodynamically and kinetically coupled to conformational changes in protein structures as conceptualized by the ...
Kovrigin, Evgeni
core +1 more source
Coevolving residues distant from the ligand binding site are involved in GAF domain function
Communications ChemistryLigand binding to GAF domains regulates the activity of associated catalytic domains in various proteins, such as the cGMP-hydrolyzing catalytic domain of phosphodiesterase 5 (PDE5) activated by cGMP binding to GAFa domain. However, the specific residues
Wesam S. Ahmed +7 more
doaj +1 more source
Journal of Molecular Biology, 2013 A manuscript on allostery signed by Francis Crick and Jeffries Wyman was sent by Crick to Jacques Monod in 1965. Monod transmitted a copy of the manuscript, upon which he had written several comments, to Jean-Pierre Changeux, then a post-doctoral fellow at the University of California Berkeley in the laboratory of Howard Schachman.
Crick, F.H.C., Wyman, Jeffries
openaire +2 more sources
Asymmetric activation mechanism of a homodimeric red light-regulated photoreceptor
eLife, 2018 Organisms adapt to environmental cues using diverse signaling networks. In order to sense and integrate light for regulating various biological functions, photoreceptor proteins have evolved in a modular way.
Geoffrey Gourinchas +2 more
doaj +1 more source
The step-wise pathway of septin hetero-octamer assembly in budding yeast
eLife, 2017 Septin proteins bind guanine nucleotides and form rod-shaped hetero-oligomers. Cells choose from a variety of available septins to assemble distinct hetero-oligomers, but the underlying mechanism was unknown.
Andrew Weems, Michael McMurray
doaj +1 more source
An interdomain sector mediating allostery in Hsp70 molecular chaperones
Molecular Systems Biology, 2010 Allosteric coupling between protein domains is fundamental to many cellular processes. For example, Hsp70 molecular chaperones use ATP binding by their actin‐like N‐terminal ATPase domain to control substrate interactions in their C‐terminal substrate ...
Robert G Smock +6 more
doaj +1 more source