Coupling mass spectrometry to infrared spectroscopy and interpretation of infrared spectra of biomolecular systems through quantum calculations
소속 :
연사 : Prof. Jean Pierre Schermann (Université Paris 13)
일시 : 2009-09-17 17:00 ~
장소 : 500동 목암홀
일시: 2009년 9월 17일 오후 5:00
장소: 500동 목암홀
- Abstract -
Mass spectrometry and infrared spectroscopy are widely used independently respectively as analytical or structural tools. With the advent of high-power free-electron lasers widely tunable in the fingerprint infrared region, it is now possible to record spectra of mass-selected biomolecular ions which stoechiometries are perfectly controlled The interpretation of those spectra can be performed by means of conventional potential energy surface exploration followed by optimization of lowest-energy structures. It can also be conducted through CPMD (Car Parrinello Molecular Dynamics). The finite temperature of the ions (300°K) and anharmonicity are then taken into account. Dynamical processes such as proton transfer can then scrutinized. Some connection between gas-phase and solution phase will be presented with examples concerning acetylcholine and nicotine, RGD peptides, vancomycin/receptor complexes and beta-amyloids.
장소: 500동 목암홀
- Abstract -
Mass spectrometry and infrared spectroscopy are widely used independently respectively as analytical or structural tools. With the advent of high-power free-electron lasers widely tunable in the fingerprint infrared region, it is now possible to record spectra of mass-selected biomolecular ions which stoechiometries are perfectly controlled The interpretation of those spectra can be performed by means of conventional potential energy surface exploration followed by optimization of lowest-energy structures. It can also be conducted through CPMD (Car Parrinello Molecular Dynamics). The finite temperature of the ions (300°K) and anharmonicity are then taken into account. Dynamical processes such as proton transfer can then scrutinized. Some connection between gas-phase and solution phase will be presented with examples concerning acetylcholine and nicotine, RGD peptides, vancomycin/receptor complexes and beta-amyloids.
