Jun Pu

TL;DR: This study proposed a state-of-the-art computational pipeline for detecting allosteric sites based on reversedallosteric communication, which enabled the identification of a previously uncharacterized potential crypticAllosteric site on Sirt6, which provides a starting point for allostero-drug design that can aid the Identification of candidate pockets in other therapeutic targets.

TL;DR: The emergence of allosteric drug-resistance mutations is reviewed with an emphasis on examples covering clinically important therapeutic targets, including Breakpoint cluster region-Abelson tyrosine kinase (Bcr-Abl), Akt kinase [also called Protein Kinase B (PKB], isocitrate dehydrogenase (IDH), MAPK/ERK Kinase (MEK), and SRC homology 2 domain-containing phosphatase 2 (SHP2).

TL;DR: This work supplies an innovative insight into such promising methodology against the recalcitrant drug resistance conundrum and will be instructive for future clinical therapeutics.

TL;DR: In this paper, the authors performed molecular dynamics simulations on unphosphorylated and phosphorylated K-Ras4B in GTP-and GDP-bound states, and on their complexes with GTPase cycle regulators (GAP and SOS) and the effector protein Raf.

TL;DR: This review introduces a diverse set of computational methods used to design PPI modulators and focuses on the recent progress in computational strategies, and provides a comprehensive overview covering various methodologies.