دانلود کتاب کوانتوم شیمی دارویی نوشته آلبر و کارلونی انگلیسی
Quantum Medicinal Chemistry
Edited by Paolo Carloni and Frank Alber
The book is organized into three major parts which cover important and emerging methods and applications in biological and pharmacological research. The first part focuses on density functional theory (DFT), one of the most successful first-principle approaches to investigation of the electronic structure of relatively large model systems; its suitability for tackling chemical problems was recognized by the Nobel prize awarded to W. Kohn in 1998. In the first chapter, U. Röthlisberger and D. Sebastiani outline the principles of DFT and describe selected major advances, from the DFT-based molecular dynamics (Car-Parrinello) method (and its extension to hybrid DFT/classical molecular dynamics), to time-dependent DFT methods which enable extension of DFT to investigation of excited states and DFT perturbation theory for calculation of NMR chemical shifts. This rather methodological chapter serves as a reference for Chapters 2–۴, which describe a wide spectrum of applications. A. Cavalli et al. (Chapter 2)
مشخصات فایل:
عنوان: کتاب کوانتوم شیمی دارویی
نویسنده: آلبر و کارلونی
تعداد صفحات: ۲۹۲
زبان: انگلیسی
