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) …
Principles and overview of sampling methods for modeling macromolecular structure and dynamics
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 …
Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular dynamics …
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 …
Precision medicine and driver mutations: computational methods, functional assays and conformational principles for interpreting cancer drivers
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 …
Discovery of multiple hidden allosteric sites by combining Markov state models and experiments
The discovery of drug-like molecules that bind pockets in proteins that are not present in
crystallographic structures yet exert allosteric control over activity has generated great …
crystallographic structures yet exert allosteric control over activity has generated great …
Allostery without a conformational change? Revisiting the paradigm
Highlights•Classically, allostery induces a functional switch through a conformational
change.•Lately numerous studies concluded that allostery takes place through …
change.•Lately numerous studies concluded that allostery takes place through …
Rational design of allosteric modulators: Challenges and successes
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 …
Integrated computational approaches and tools for allosteric drug discovery
O Sheik Amamuddy, W Veldman, C Manyumwa… - International journal of …, 2020 - mdpi.com
Understanding molecular mechanisms underlying the complexity of allosteric regulation in
proteins has attracted considerable attention in drug discovery due to the benefits and …
proteins has attracted considerable attention in drug discovery due to the benefits and …
[HTML][HTML] Allostery: allosteric cancer drivers and innovative allosteric drugs
Here, we discuss the principles of allosteric activating mutations, propagation downstream of
the signals that they prompt, and allosteric drugs, with examples from the Ras signaling …
the signals that they prompt, and allosteric drugs, with examples from the Ras signaling …
webPSN v2. 0: a webserver to infer fingerprints of structural communication in biomacromolecules
Abstract A mixed Protein Structure Network (PSN) and Elastic Network Model-Normal Mode
Analysis (ENM-NMA)-based strategy (ie PSN-ENM) was developed to investigate structural …
Analysis (ENM-NMA)-based strategy (ie PSN-ENM) was developed to investigate structural …