Prediction of ligand effects in platinum-amyloid-β coordination.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of inorganic biochemistry"
DOI: 10.1016/j.jinorgbio.2017.05.003
Abstract: Ligand field molecular mechanics (LFMM) and semi-empirical Parametric Model 7 (PM7) methods are applied to a series of six PtII-Ligand systems binding to the N-terminal domain of the amyloid-β (Aβ) peptide. Molecular dynamics using a… read more here.
Keywords: coordination; peptide; effects platinum; prediction ligand ... See more keywords
The Role of Loop Dynamics in the Prediction of Ligand-Protein Binding Enthalpy
Sign Up to like & getrecommendations! Published in 2023 at "Chemical Science"
DOI: 10.1039/d2sc06471e
Abstract: The enthalpic and entropic components of ligand-protein binding free energy reflect the interactions and dynamics between ligand and protein. Despite decades of study, our understanding and hence our ability to... read more here.
Keywords: protein binding; dynamics prediction; ligand protein; loop dynamics ... See more keywords