Conventional molecular dynamics and metadynamics simulation studies of the binding and unbinding mechanism of TTR stabilizers AG10 and tafamidis.
Sign Up to like & getrecommendations! Published in 2020 at "ACS chemical neuroscience"
DOI: 10.1021/acschemneuro.0c00338
Abstract: Amyloid transthyretin (ATTR) amyloidosis is a widespread and fatal systemic amyloidosis characterized by the misfolding and amyloid aggregation of Transthyretin (TTR). Studies suggest that dissociation of the TTR tetramer is the key step for its… read more here.
Keywords: molecular dynamics; ag10 tafamidis; ttr; conventional molecular ... See more keywords
Conformational Changes of Glutamine 5′-Phosphoribosylpyrophosphate Amidotransferase for Two Substrates Analogue Binding: Insight from Conventional Molecular Dynamics and Accelerated Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2021.640994
Abstract: Glutamine 5′-phosphoribosylpyrophosphate amidotransferase (GPATase) catalyzes the synthesis of phosphoribosylamine, pyrophosphate, and glutamate from phosphoribosylpyrophosphate, as well as glutamine at two sites (i.e., glutaminase and phosphoribosylpyrophosphate sites), through a 20 Å NH3 channel. In this study,… read more here.
Keywords: glutamine phosphoribosylpyrophosphate; molecular dynamics; conventional molecular; gpatase ... See more keywords