How Ligand Binding Affects the Dynamical Transition Temperature in Proteins

• Published in: Chemphyschem Vol. 21; no. 9; pp. 916 - 926
• Main Authors: Krah, Alexander, Huber, Roland G., Bond, Peter J.
• Format: Journal Article
• Language: English
• Published: Germany Wiley Subscription Services, Inc 05.05.2020
• Subjects: Binding Sites; dynamical transition temperature; Glass transition temperature; hydrogen mean square displacement (MSD); ligand binding; Ligands; Molecular dynamics; molecular dynamics (MD) simulations; Molecular Dynamics Simulation; Protein Conformation; Proteins; Proteins - chemistry; Solvents - chemistry; Temperature; Temperature dependence; Thermodynamics; Transition Temperature; Water - chemistry; hydrogen mean square displacement (MSD); dynamical transition temperature; molecular dynamics (MD) simulations; proteins; ligand binding

The biochemical functions of proteins are activated at the protein glass transition temperature, which has been proposed to be dependent upon protein‐water interactions. However, at the molecular level it is unclear how ligand binding to well‐defined binding sites can influence this transition tempe...