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Binding Properties of Cucurbit[7]uril to Neutral and Protonated Amino Acids: A Computational Study
  • +1
  • Fenfen Ma,
  • Xiaoyan Zheng,
  • Jing Xie,
  • Ze-Sheng Li
Fenfen Ma
Beijing Institute of Technology
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Xiaoyan Zheng
Beijing Institute of Technology
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Jing Xie
Beijing Institute of Technology
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Ze-Sheng Li
Beijing Institute of Technology
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Peer review status:IN REVISION

16 Jun 2020Submitted to International Journal of Quantum Chemistry
16 Jun 2020Assigned to Editor
16 Jun 2020Submission Checks Completed
09 Jul 2020Reviewer(s) Assigned
30 Jul 2020Review(s) Completed, Editorial Evaluation Pending
30 Jul 2020Editorial Decision: Revise Major


We systematically investigate the binding nature of CB[7] towards 20 amino acids in both neutral (AAs) and protonated (AAs+) states by quantum chemistry methods. The result indicates molecular recognition process are enthalpy-driven. Among AAs, Arg and Asn shows the largest binding strength to CB[7], and for AAs+, Gln+ and Asn+ bind to CB[7] the strongest. The binding strength of protonated CB[7]/AA+ is much stronger than that of neutral CB[7]/AA counterpart, due to the introduction of ion-dipole interaction and the increase number and strength of hydrogen bonds. Energy decomposition analysis (EDA) indicates that electrostatic interactions play major roles in both CB[7]/AAs and CB[7]/AAs+ complexes. Moreover, we analyzed the dependence of binding strength on single AA volume and dipole moment. This study is benefit for providing valuable information in predicting the recognition sites for sequence-based peptide or protein by CB[7] and rationally designing synthetic host molecule for specific peptide or protein recognition.