Quantum Chemistry Simulation of Biological Molecules
E.L. Albuquerque, Umberto L. Fulco, Ewerten Caetano, V. N. Freire
Abstract
Nano-biotechnology crosses the boundaries between physics, biochemistry and bioengineering, and has profound implications for the biomedical engineering industry. This book describes the quantum chemical simulation of a wide variety of molecular systems, with detailed analysis of their quantum chemical properties, individual molecular configurations, and cutting-edge biomedical applications. Topics covered include the basic properties of quantum chemistry and its conceptual foundations, the nanoelectronics and thermodynamics of DNA, the optoelectronic properties of the five DNA/RNA nucleobase anhydrous crystals, and key examples of molecular diode prototypes. A wide range of important applications are described, including protein binding of drugs such as cholesterol-lowering, anti-Parkinson and anti-migraine drugs, and recent developments in cancer biology are also discussed. This modern and comprehensive text is essential reading for graduate students and researchers in multidisciplinary areas of biological physics, chemical physics, chemical engineering, biochemistry and bioengineering.