Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations

• Shaoyuan Zhou,
• Yingjie Wang,
• Jiali Gao

Affiliations

Shaoyuan Zhou

Institute of Theoretical Chemistry, Jilin University, Changchun, China

Yingjie Wang

Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen, China

Jiali Gao

Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen, China