Abstract.
A quantum mechanical/molecular mechanical study of a dodecapeptide made of 11 alanine and one asparagine residues in a helical conformation is carried out by means of the local self-consistent field/molecular mechanical and integrated molecular orbital and molecular mechanics computational schemes. The electronic properties of the asparagine side chain are analysed to extract the influence of electrostatic and induction interaction. One finds that induction may play an important role in the energetic and structural features of the systems modelled with mixed methods. The importance of performing quantum computations which explicitly take account of the electrostatic interactions is pointed out.
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Acknowledgments.
This work was done with the financial support of the Université Henri Poincaré and CNRS. Computational facilities of the Centre Informatique National de l’Enseignement Supérieur are gratefully acknowledged. The authors thank Christophe Chipot for providing them with the initial MM optimised dodecaalanine structure.
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Assfeld, X., Ferré, N. & Rivail, JL. Electrostatic interactions in peptides. Polarisation effects due to an α-helix. Theor Chem Acc 111, 328–334 (2004). https://doi.org/10.1007/s00214-003-0513-8
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DOI: https://doi.org/10.1007/s00214-003-0513-8