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