Quantum Biochemistry (PDF)

VOLUME ONE PART I: Novel Theoretical , Computational, and Experimental Methods and Techniques QUANTUM KERNELS AND QUANTUM CRYSTALLOGRAPHY: APPLICATIONS IN BIOCHEMISTRY Introduction Origins of Quantum Crystallography (QCr) Beginnings of Quantum Kernels Kernel Density Matrices Led to Kernel Energies Summary and Conclusions GETTING THE MOST OUT OF ONIOM: GUIDELINES AND PITFALLS Introduction QM/MM ONIOM Guidelines for the Application of ONIOM Use of Point charges Conclusions MODELING ENZYMATIC REACTIONS IN METALLOENZYMES AND PHOTOBIOLOGY BY QUANTUM MECHANICS (QM) AND QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM) CALCULATIONS Introduction Computational Strategies (Methods and Models) Metalloenzymes Photobiology Conclusion FROM MOLECULAR ELECTROSTATIC POTENTIALS TO SOLVATION MODELS AND ENDING WITH BIOMOLECULAR PHOTOPHYSICAL PROCESSES Introduction The Molecular Electrostatic Potential and Noncovalent Interactions among Molecules Solvation: The ?Continuum Model? Applications of the PCM Method THE FAST MARCHING METHOD FOR DETERMINING CHEMICAL REACTION MECHANISMS IN COMPLEX SYSTEMS Motivation Background Fast Marching Method Quantum Mechanics/Molecular Mechanics (QM/MM) Methods Applied to Enzyme-Catalyzed Reactions Summary PART II: Nucleic Acids, Amino Acids, Peptides and Their Interactions CHEMICAL ORIGIN OF LIFE: HOW DO FIVE HCN MOLECULES COMBINE TO FORM ADENINE UNDER PREBIOTIC AND INTERSTALLAR CONDITIONS Introduction Prebiotic Chemistry: Experimental Endeavor to Synthesize the Building Blocks of Biopolymers Computational Investigation Conclusion HYDROGEN BONDING AND PROTON TRANSFER IN IONIZED DNA BASE PAIRS, AMINO ACIDS AND PEPTIDES Introduction Methodological Aspects Ionization of DNA Base Pairs Ionization of Amino Acids Ionization of Peptides Conclusions TO NANO-BIOCHEMISTRY: PICTURE OF THE INTERACTIONS OF DNA WITH GOLD Introductory Nanoscience Background DNA-Gold Bonding Patterns: Some Experimental Facts Adenine-Gold Interaction Guanine-Gold Interaction Thymine-Gold

Chérif F. Matta is Associate Professor at the Department of Chemistry and Physics, Mount Saint Vincent University and an Honorary Adjunct Professor at the Department of Chemistry, Dalhousie University, both in Halifax, Canada. He obtained his BSc from Alexandria University, Egypt, in 1987 and gained his PhD in theoretical chemistry from McMaster University, Canada, in 2002. He was then a postdoctoral fellow at the University of Toronto, Canada, before being awarded an I. W. Killam Fellowship at Dalhousie University. In addition to his current academic appointments, which started in 2006, he has held adjunct/visiting Professorships at McMaster University and at the Université Henri Poincaré (UHP), Nancy Université - 1. In 2009, he received the HDR (Habilitation) degree from the UHP.
Professor Matta has published more than 50 research papers and book chapters, and edited the Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design (Wiley-VCH, 2007) with Russell J. Boyd. He is the recipient of the Molecular Graphics and Molecular Simulation Society Silver Jubilee Prize for 2009 and won the John C. Polanyi Prize in Chemistry in 2004. His research is in theoretical and computational chemistry with a focus on the analysis of molecular electron densities and its applications.

Dieses eBook können Sie uneingeschränkt auf allen Geräten der tolino Familie lesen. Zum Lesen auf sonstigen eReadern und am PC benötigen Sie eine Adobe ID.