Ab Initio Molecular Dynamics Free-Energy Study of Microhydration Effects on the Neutral–Zwitterion Equilibrium of Phenylalanine

An insight into the environmental effect

An insight into the environmental effects of the pocket of the active site of the enzyme. Ab initio ONIOM-molecular dynamics (MD) study on cytosine deaminase

✍ Toshiaki Matsubara; Michel Dupuis; Misako Aida 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 393 KB

## Abstract We applied the ONIOM‐molecular dynamics (MD) method to cytosine deaminase to examine the environmental effects of the amino acid residues in the pocket of the active site on the substrate taking account of their thermal motion. The __ab initio__ ONIOM‐MD simulations show that the substr