Titlebook: Atomistic Approaches in Modern Biology; From Quantum Chemist Markus Reiher Book 2007 Springer-Verlag Berlin Heidelberg 2007 biological mole

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https://doi.org/10.1007/978-3-540-38085-6biological molecules; biology; chemistry; spectroscopy; theoretical chemistry

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Topics in Current Chemistryhttp://image.papertrans.cn/b/image/164807.jpg

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Atomistic Approaches in Modern Biology978-3-540-38085-6Series ISSN 0340-1022 Series E-ISSN 1436-5049

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0340-1022 Overview: This series presents critical reviews of the present position and future trends in modern chemical research.Short and concise reports on chemistry, each written by world renowned experts.Still valid a978-3-642-07240-6978-3-540-38085-6Series ISSN 0340-1022 Series E-ISSN 1436-5049

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First-Principles Approach to Vibrational Spectroscopy of Biomolecules, systems of reasonable size with sufficient computational accuracy. This is why the focus ofthis work is on the selective first-principles calculation of vibrational spectra of biomolecules obtainedby special techniques such as difference IR and Raman, Vibrational Circular Dichroism, Raman Optical A

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,Car–Parrinello Molecular Dynamics Simulations and Biological Systems,ndard method for obtainingthe electronic structure during a CPMD simulation. QM/MM approaches, which combine the CPMD methodfor a core region with a classical description of its environment, are also reviewed. These schemesprovide a more reliable description of biological systems, whose properties a