ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (No.11074233 and No.11374272) and the Specialized Research Fund for the Doctoral Program of Higher Education (No.20113402110038 and No.20123402110064)
Conformations and reaction energetics are important for understanding the interactions be- tween biomolecules and metal ions. In this work, we report a systematic ab initio study on the conformations and metal ion aff...