Journal of Chemical Sciences

, Volume 129, Issue 5, pp 533–541 | Cite as

On the effect of external perturbation on amino acid salt bridge: a DFT study

  • Biswa Jyoti Dutta
  • Nabajit Sarmah
  • Pradip KR Bhattacharyya
Regular Article


Effect of external perturbation (in terms of external electric field and solvents) on the stability of lysine-aspartic acid salt bridge was analyzed by density functional theory. Because of solvation, interaction energy in the aqueous phase is much lower as compared to gas phase. Interaction energy as well as stability (measured in terms of global hardness, HOMO energy and total electronic energy) are observed to be sensitive towards the strength and direction of the applied electric field. Gap between HOMO energy of the acids and salt bridge also points towards the feasibility of hydrogen bonding.

Graphical Abstract


Salt bridge DFT DFRT Electric field PCM 



Authors thank the Department of Science and Technology (DST), India for the financial grant (No. SB/S1/PC-17/2014).


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Copyright information

© Indian Academy of Sciences 2017

Authors and Affiliations

  • Biswa Jyoti Dutta
    • 1
  • Nabajit Sarmah
    • 1
  • Pradip KR Bhattacharyya
    • 1
  1. 1.Department of ChemistryArya Vidyapeeth CollegeGuwahatiIndia

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