Citation: Ting Wei MU, Yong FENG, Lei LIU, Qing Xiang GUO. On the Structure of the Arginine-carboxylate Salt Bridge:A Density Functional Theory Study[J]. Chinese Chemical Letters, ;2001, 12(3): 219-222. shu

On the Structure of the Arginine-carboxylate Salt Bridge:A Density Functional Theory Study

Department of Chemistry, University of Science and Technology of China, Hefei 230026

Received Date: 28 August 2000

High-level density functional theory (DFT) calculations are performed for the first time to answer the question whether the arginine-carboxylate salt bridge stays in a zwitterionic state or a neutral one. The results indicate that in the gas phase, the neutral form is more stable and hence proton transfer occurs from guanidinium to carboxylate. However, in an aqueous solution the zwitterionic form should be favored. The difference might be caused by the electrostatic interaction between the salt bridge and its molecular environment. Therefore, the solvation effect has to be considered in the modeling of proteins, whose stabilization depends heavily on the saltbridges.
- Arginine-carboxylate interaction,
- salt bridge,
- DFT,
- proton transfer,
- solvation effect
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