Activation of Abl1 Kinase Explored Using Well-Tempered Metadynamics Simulations on an Essential Dynamics Sampled Path.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00505
Abstract: Well-tempered metadynamics (wT-metaD) simulations using path collective variables (CVs) have been successfully applied in recent years to explore conformational transitions in protein kinases and other biomolecular systems. While this methodology has the advantage of describing… read more here.
Keywords: abl1 kinase; well tempered; path; activation ... See more keywords
Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-Tempered Metadynamics
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.921695
Abstract: Using supramolecules for protein function regulation is an effective strategy in chemical biology and drug discovery. However, due to the presence of multiple binding sites on protein surfaces, protein function regulation via selective binding of… read more here.
Keywords: tweezer clr01; tweezer; tempered metadynamics; supramolecular tweezer ... See more keywords