Comprehensive Analysis of Coupled Proline Cis–Trans States in Bradykinin Using ωBP-REMD Simulations

• Published in: Journal of chemical theory and computation Vol. 20; no. 6; pp. 2643 - 2654
• Main Authors: Kienlein, Maximilian, Zacharias, Martin, Reif, Maria M.
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 26.03.2024
• Subjects: Biomolecular Systems; Bradykinin; Isomerization; Isomers; Molecular dynamics; Proline; Proline - chemistry; Protein Conformation; Proteins; Residues; Simulation; Thermodynamics

It is well-known that proline (Pro) cis–trans isomerization plays a decisive role in the folding and stabilization of proteins. The conformational coupling between isomerization states of different Pro residues in proteins during conformational adaptation processes is not well understood. In the pre...