This study investigated the optical isomers of lysine molecules with single hydrogen bonds between amino and carboxyl groups

catalysis of water molecule clusters

hydroxyl radical induced lysine damage mechanism and water solvent effect using the B3LYP method of density functional theory

the MP2 method of perturbation theory

and smd model method of self consistent reaction field theory. Study on the reaction channels showed that: the title reaction has two channels A and B

which are stepwise mechanism and synergistic mechenism

respectively. The potential energy surface calculation showed that channel a is the main reaction channel for the isomerization of carboxyl and proton transfer

and the Gibbs free energy barrier is 259.90 kJ·mol

-1

. The catalysis of two water molecule clusters reduces the barrier of channel a to 145.80 kJ·mol

-1

and the water solvent effect further reduces the barrier to 111.22 kJ·mol

-1

Hydroxyl radical and water molecule chain as hydrogen transport medium can cause lysine damage. The energy barrier in water vapor phase is 134.12 kJ·mol

-1

and the water solvent effect makes this barrier fall to 32.62 kJ·mol

-1

.