The molecular basis for cellular function of intrinsically disordered protein regions
AS Holehouse, BB Kragelund - Nature Reviews Molecular Cell Biology, 2024 - nature.com
Intrinsically disordered protein regions exist in a collection of dynamic interconverting
conformations that lack a stable 3D structure. These regions are structurally heterogeneous …
conformations that lack a stable 3D structure. These regions are structurally heterogeneous …
Insights into protein–ligand interactions: mechanisms, models, and methods
X Du, Y Li, YL Xia, SM Ai, J Liang, P Sang… - International journal of …, 2016 - mdpi.com
Molecular recognition, which is the process of biological macromolecules interacting with
each other or various small molecules with a high specificity and affinity to form a specific …
each other or various small molecules with a high specificity and affinity to form a specific …
A transformer-based ensemble framework for the prediction of protein–protein interaction sites
The identification of protein–protein interaction (PPI) sites is essential in the research of
protein function and the discovery of new drugs. So far, a variety of computational tools …
protein function and the discovery of new drugs. So far, a variety of computational tools …
Molecular dynamics simulations and novel drug discovery
X Liu, D Shi, S Zhou, H Liu, H Liu… - Expert opinion on drug …, 2018 - Taylor & Francis
Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …
structural information on biomacromolecules but also a wealth of energetic information …
Classification of intrinsically disordered regions and proteins
Over the past decade, we have observed a massive increase in the amount of information
describing protein sequences from a variety of organisms. 1, 2 While this may reflect the …
describing protein sequences from a variety of organisms. 1, 2 While this may reflect the …
Structure-aware protein–protein interaction site prediction using deep graph convolutional network
Motivation Protein–protein interactions (PPI) play crucial roles in many biological processes,
and identifying PPI sites is an important step for mechanistic understanding of diseases and …
and identifying PPI sites is an important step for mechanistic understanding of diseases and …
Introducing protein intrinsic disorder
Proteins are the major component of the living cell. They play crucial roles in the
maintenance of life, and their dysfunctions are known to cause different pathologies. One of …
maintenance of life, and their dysfunctions are known to cause different pathologies. One of …
Protein binding pocket dynamics
Conspectus The dynamics of protein binding pockets are crucial for their interaction
specificity. Structural flexibility allows proteins to adapt to their individual molecular binding …
specificity. Structural flexibility allows proteins to adapt to their individual molecular binding …
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) …
Protein ensembles: how does nature harness thermodynamic fluctuations for life? The diverse functional roles of conformational ensembles in the cell
All soluble proteins populate conformational ensembles that together constitute the native
state. Their fluctuations in water are intrinsic thermodynamic phenomena, and the …
state. Their fluctuations in water are intrinsic thermodynamic phenomena, and the …