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Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions

✍ Scribed by Roberto Improta; Vincenzo Barone

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
238 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The role of intraresidue interactions in determining the conformational behavior of polypeptides is analyzed by means of density functional and post‐Hartree–Fock computations on the alanine dipeptide analog and other model compounds. Our computations show that the accuracy of current density functionals is sufficient for H‐bond, electrostatic, inductive, and short‐range repulsive interactions, whereas medium‐range attractions between electron‐rich atoms and/or bonds are underestimated. This leads, in turn, to an underestimation of the stability of helical structures w.r.t. extended or folded conformers involving H‐bonds. Those results could pave the route for devising local ad hoc corrections able to significantly improve structural and dynamic predictions for polypeptides issuing from DFT computations. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1333–1341, 2004

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