AlphaFold, artificial intelligence (AI), and allostery

R Nussinov, M Zhang, Y Liu, H Jang - The Journal of Physical …, 2022 - ACS Publications
AlphaFold has burst into our lives. A powerful algorithm that underscores the strength of
biological sequence data and artificial intelligence (AI). AlphaFold has appended projects …

Intrinsically disordered proteins and their “mysterious”(meta) physics

VN Uversky - Frontiers in Physics, 2019 - frontiersin.org
Recognition of the natural abundance and functional importance of intrinsically disordered
proteins (IDPs), and protein hybrids that contain both intrinsically disordered protein regions …

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 …

S100 proteins in cancer

AR Bresnick, DJ Weber, DB Zimmer - Nature Reviews Cancer, 2015 - nature.com
In humans, the S100 protein family is composed of 21 members that exhibit a high degree of
structural similarity, but are not functionally interchangeable. This family of proteins …

Receptor–ligand molecular docking

IA Guedes, CS de Magalhães, LE Dardenne - Biophysical reviews, 2014 - Springer
Docking methodology aims to predict the experimental binding modes and affinities of small
molecules within the binding site of particular receptor targets and is currently used as a …

[HTML][HTML] Allostery in disease and in drug discovery

R Nussinov, CJ Tsai - Cell, 2013 - cell.com
Allostery is largely associated with conformational and functional transitions in individual
proteins. This concept can be extended to consider the impact of conformational …

Protein ensembles: how does nature harness thermodynamic fluctuations for life? The diverse functional roles of conformational ensembles in the cell

G Wei, W Xi, R Nussinov, B Ma - Chemical reviews, 2016 - ACS Publications
All soluble proteins populate conformational ensembles that together constitute the native
state. Their fluctuations in water are intrinsic thermodynamic phenomena, and the …

Ras conformational ensembles, allostery, and signaling

S Lu, H Jang, S Muratcioglu, A Gursoy, O Keskin… - Chemical …, 2016 - ACS Publications
Ras proteins are classical members of small GTPases that function as molecular switches by
alternating between inactive GDP-bound and active GTP-bound states. Ras activation is …

The role of dynamic conformational ensembles in biomolecular recognition

DD Boehr, R Nussinov, PE Wright - Nature chemical biology, 2009 - nature.com
Molecular recognition is central to all biological processes. For the past 50 years,
Koshland's' induced fit'hypothesis has been the textbook explanation for molecular …

AlphaFold, allosteric, and orthosteric drug discovery: Ways forward

R Nussinov, M Zhang, Y Liu, H Jang - Drug discovery today, 2023 - Elsevier
Highlights•AlphaFold models have rigid protein structures.•Advanced deep algorithms fed
relevant data can accurately predict structures.•Algorithmic advances can harness …