A Molecular Modeling Based upon an X-Ray Crystal Structure: The Enzyme-Ligand Complexes between Porcine Pancreatic Elastase and Acetyl-Alanine-Alanine(Glycine)-Alanine

Molecular dynamics simulation of the 1:1

Molecular dynamics simulation of the 1:1 enzyme-ligand complex between porcine pancreatic elastase and acetyl-alanine-proline-alanine

✍ T. Fujita; E. F. Meyer Jr. 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 630 KB

A 31.5 picosecond (ps) MD calculation has been completed for the 1 : 1 enzyme-ligand complex between porcine pancreatic elastase (PPE) and acetyl-alanine-proline-alanine (APA). The 1 : 2 complex studied crystallographically a t product saturation conditions precludes the study of a 1 : 1 complex (PP