Along the allostery stream: Recent advances in computational methods for allosteric drug discovery
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 …
Precision medicine and driver mutations: computational methods, functional assays and conformational principles for interpreting cancer drivers
R Nussinov, H Jang, CJ Tsai… - PLoS computational …, 2019 - journals.plos.org
At the root of the so-called precision medicine or precision oncology, which is our focus
here, is the hypothesis that cancer treatment would be considerably better if therapies were …
here, is the hypothesis that cancer treatment would be considerably better if therapies were …
Mapping allosteric communications within individual proteins
Allostery in proteins influences various biological processes such as regulation of gene
transcription and activities of enzymes and cell signaling. Computational approaches for …
transcription and activities of enzymes and cell signaling. Computational approaches for …
Structural basis of response regulator function
R Gao, S Bouillet, AM Stock - Annual review of microbiology, 2019 - annualreviews.org
Response regulators function as the output components of two-component systems, which
couple the sensing of environmental stimuli to adaptive responses. Response regulators …
couple the sensing of environmental stimuli to adaptive responses. Response regulators …
[HTML][HTML] Intrinsic dynamics is evolutionarily optimized to enable allosteric behavior
Highlights•The intrinsic dynamics, encoded in proteins' sequences and structures, are
utilized by stimuli to trigger allosteric and functional actions.•The modes of allosteric actions …
utilized by stimuli to trigger allosteric and functional actions.•The modes of allosteric actions …
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 …
Allosteric drugs and mutations: chances, challenges, and necessity
E Guarnera, IN Berezovsky - Current opinion in structural biology, 2020 - Elsevier
Highlights•Allosteric drugs have become an indispensable tool in precision medicine.•Major
targets for allosteric drugs: diversity structures and functions.•Allosteric effects of mutations …
targets for allosteric drugs: diversity structures and functions.•Allosteric effects of mutations …
Architecture and coevolution of allosteric materials
We introduce a numerical scheme to evolve functional elastic materials that can accomplish
a specified mechanical task. In this scheme, the number of solutions, their spatial …
a specified mechanical task. In this scheme, the number of solutions, their spatial …
PASSer: Prediction of allosteric sites server
Allostery is considered important in regulating protein's activity. Drug development depends
on the understanding of allosteric mechanisms, especially the identification of allosteric …
on the understanding of allosteric mechanisms, especially the identification of allosteric …
Applying structure-based drug design approaches to allosteric modulators of GPCRs
M Congreve, C Oswald, FH Marshall - Trends in pharmacological sciences, 2017 - cell.com
Structural insights have been revealed from X-ray co-complexes of a range of G protein-
coupled receptors (GPCRs) and their allosteric ligands. The understanding of how small …
coupled receptors (GPCRs) and their allosteric ligands. The understanding of how small …