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UDK: 530.145

2007. - V. 21. - N 3(71). - P. 50-54

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Structure, harmonic frequencies and electron-density properties of the alanine-based b-turns were computed at the B3LYP/6-31+G** approximation. Combined use of the spectral and topological properties of the intraturn H-bonds enabled us to give a quantitative desription of the noncovalent interactions. Spectral shifts of the N-Н and C=O stretching vibrations are found to be very sensitive to the intrinsic local conformational preference of the considered secondary structure and the side-chain/backbone interactions. The quantum-topological analysis enabled us to identify a large number of the intraturn closed-shell stabilizing interactions in b-turns.

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КОЛИЧЕСТВЕННЫЙ АНАЛИЗ Н-СВЯЗЕЙ В b-ПЕТЛЯХ НА ОСНОВЕ АЛАНИНА. ЧАСТОТНЫЕ СДВИГИ И ЭЛЕКТРОННЫЕ ХАРАКТЕРИСТИКИ КРИТИЧЕСКИХ ТОЧЕК

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