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Stabilization of α-Helices by Dipole−Dipole Interactions within α-Helices

Park, Changmoon and Goddard, William A., III (2000) Stabilization of α-Helices by Dipole−Dipole Interactions within α-Helices. Journal of Physical Chemistry B, 104 (32). pp. 7784-7789. ISSN 1520-6106.

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Including solvation effects (in the Poisson−Boltzmann continuum solvent approximation) we report ab initio quantum mechanical calculations (HF/6-31G**) on the conformational energies for adding alanine to the amino or carboxyl terminus of a polyalanine α-helix as a function of helix length N. We find that extending the length of an α-helix increasingly favors the α-helix conformation for adding an additional residue, even in hydrophobic environment. Thus, α-helix formation is a cooperative process. Using charges from the QM calculations, we find that the electrostatic energy dominates the QM results, showing that this increasing preference for α-helix formation results from dipole−dipole interaction within the α-helix. These results provide quantitative preferences and insight into the conformational preferences and kinetics of protein folding.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2000 American Chemical Society. Received: January 13, 2000; In Final Form: May 16, 2000. Publication Date (Web): July 21, 2000. This research was supported by a grant from NIH (HD36385) and completed with funding from NSF (MRI and CHE 95-22179). The facilities of the MSC are also supported by grants from DOE ASCI ASAP, ARO-MURI, NSF-MRI, NSF-CHE, BP Amoco, Chevron Corp., NASA, Beckman Institute, Seiko-Epson, Exxon, Asahi Chemical, Avery-Dennison, Dow, and 3M.
Funding AgencyGrant Number
NSFCHE 95-22179
Department of Energy (DOE)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Chevron CorporationUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Dow Chemical CompanyUNSPECIFIED
Issue or Number:32
Record Number:CaltechAUTHORS:20170510-092709415
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Official Citation:Stabilization of α-Helices by Dipole−Dipole Interactions within α-Helices Changmoon Park and William A. Goddard III The Journal of Physical Chemistry B 2000 104 (32), 7784-7789 DOI: 10.1021/jp0001743
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77335
Deposited By: Tony Diaz
Deposited On:16 May 2017 20:42
Last Modified:03 Oct 2019 17:56

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