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

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Abstract

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.

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Acknowledgements

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

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  1. Department of Chemistry, Arya Vidyapeeth College, Guwahati, Assam, 781 016, India

    Biswa Jyoti Dutta, Nabajit Sarmah & Pradip KR Bhattacharyya

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  1. Biswa Jyoti Dutta
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Correspondence to Pradip KR Bhattacharyya.

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Dutta, B.J., Sarmah, N. & Bhattacharyya, P.K. On the effect of external perturbation on amino acid salt bridge: a DFT study. J Chem Sci 129, 533–541 (2017). https://doi.org/10.1007/s12039-017-1266-6

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