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Science 2 June 1995:
Vol. 268. no. 5215, pp. 1319 - 1322
DOI: 10.1126/science.7539156
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Articles

Science, Vol 268, Issue 5215, 1319-1322
Copyright © 1995 by American Association for the Advancement of Science

articles

Anharmonic wave functions of proteins: quantum self-consistent field calculations of BPTI

A Roitberg, RB Gerber, R Elber, and MA Ratner

Department of Chemistry, Northwestern University, Evanston, IL 60208, USA.

The harmonic approximation for the potential energy of proteins is known to be inadequate for the calculation of many protein properties. To study the effect of anharmonic terms on protein vibrations, the anharmonic wave functions for the ground state and low-lying excited states of the bovine pancreatic trypsin inhibitor (BPTI) were calculated. The results suggest that anharmonic treatments are essential for protein vibrational spectroscopy. The calculation uses the vibrational self-consistent field approximation, which includes anharmonicity and interaction among modes in a mean-field sense. Properties obtained include the quantum coordinate fluctuations, zero-point energies, and the vibrational absorption spectrum.


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U. Heugen, G. Schwaab, E. Brundermann, M. Heyden, X. Yu, D. M. Leitner, and M. Havenith (2006)
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