DFT Study on Reaction Mechanisms of Cyclic Dipeptide Generation

DFT study on reaction mechanisms of cyclic dipeptide generation

Yue Li1 · Fangfang Li1 · Yanyan Zhu1[*]· Xue Li1 · Ziyuan Zhou2 · Chunmei Liu1 ·Wenjing Zhang1 · Mingsheng Tang1

1College of Chemistry and Molecular Engineering, Zhengzhou University,Henan Province,450001 P.R. China

2 College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, KY 40536-0596, USA

Supporting Information

Figure captions

Fig. s1Optimized geometries of stationary points for dcAla generation in Path 3 (Distance in Å).

Fig. s2Optimized geometries of stationary points for dcCys generation in Path 3 (Distance in Å).

Fig. s3Optimized geometries of stationary points for dcIle generation in Path 3 (Distance in Å).

Fig. s4. Optimized geometries of stationary points for dcLeu generation in Path 3 (Distance in Å).

Fig. s5. Optimized geometries of stationary points for dcMet generation in Path 3 (Distance in Å).

Fig. s6. Optimized geometries of stationary points for dcSer generation in Path 3 (Distance in Å).

Fig. s7. Optimized geometries of stationary points for dcThr generation in Path 3 (Distance in Å).

Fig. s8. Optimized geometries of stationary points for dcVal generation in Path 3 (Distance in Å).

Fig. s9Potential energy profiles of generation of the nine cyclic dipeptides in Path 3 (Superscript a and b represent adding the energy of one water and two water molecules, respectively).