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Produktbild: Quantum Biochemistry

Quantum Biochemistry Electronic Structure and Biological Activity

Fr. 369.00

inkl. gesetzl. MwSt., Versandkostenfrei

Beschreibung

Produktdetails

Einband

Set mit diversen Artikeln

Erscheinungsdatum

10.02.2010

Abbildungen

Tabellen, schwarz-weiss, farbige Illustrationen, schwarz-weiss Illustrationen

Herausgeber

Chérif F. Matta

Verlag

Wiley-VCH

Seitenzahl

978

Maße (L/B/H)

25/18.2/5.8 cm

Gewicht

2202 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-3-527-32322-7

Beschreibung

Produktdetails

Einband

Set mit diversen Artikeln

Erscheinungsdatum

10.02.2010

Abbildungen

Tabellen, schwarz-weiss, farbige Illustrationen, schwarz-weiss Illustrationen

Herausgeber

Chérif F. Matta

Verlag

Wiley-VCH

Seitenzahl

978

Maße (L/B/H)

25/18.2/5.8 cm

Gewicht

2202 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-3-527-32322-7

Herstelleradresse

Wiley-VCH GmbH
product_safety@wiley.com
Wiley-VCH GmbH, Boschstrasse 12, DE-69469 Weinheim

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  • Produktbild: Quantum Biochemistry
  • 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 Interactions
    Cytosine-Gold Interactions
    Basic Trends of DNA Base-Gold Interaction
    Interaction of Watson-Crick DNA Base Pairs with Gold Clusters
    Summary and Perspectives
    QUANTUM MECHANICAL STUDIES OF NONCOVALENT DNA-PROTEIN INTERACTIONS
    Introduction
    Computational Approaches for Studying Noncovalent Interactions
    Hydrogen-Bonding Interactions
    Interactions between Aromatic DNA-Protein Components
    Cation-pi Interactions between DNA-Protein Components
    Conclusions
    THE VIRIAL FIELD AND TRANSFERABILITY IN DNA BASE-PAIRING
    A New Theorem Relating the Density of an Atom in a Molecule to the Energy
    Computations
    Chemical Transferability and the One-Electron Density Matrix
    Changes in Atomic Energies Encountered in DNA Base Pairing
    Energy Changes in the WC Pairs GC and AT
    Discussion
    AN ELECTRON DENSITY-BASED APPROACH TO THE ORIGIN OF STACKING INTERACTIONS
    Introduction
    Computational Method
    Charge-Transfer Complexes: Quinhydrone
    pi-pi Interactions in Hetero-Molecular Complexes: Methyl Gallate-Caffeine Adduct
    pi-pi Interactions between DNA Base Pair Steps
    pi-pi Interactions in Homo-Molecular Complexes: Catechol
    C-H/pi Complexes
    Provisional Conclusions and Future Research
    POLARIZABILITIES OF AMINO ACIDS: ADDITIVE MODELS AND AB INITIO CALCULATIONS
    Introduction
    Models of Polarizability
    Polarizabilities of the Amino Acids
    Concluding Remarks
    METHODS IN BIOCOMPUTATIONAL CHEMISTRY: A LESSON FROM THE AMINO ACIDS
    Introduction
    Conformers, Rotamers and Physicochemical Variables
    QTAIM Side Chain Polarizations and the Theoretical Classification of Amino Acids
    Quantum Mechanical Studies of Peptide-Host Interactions
    Conclusions
    FROM ATOMS IN AMINO ACIDS TO THE GENETIC CODE AND PROTEIN STABILITY, AND BACKWARDS
    Context of the Work
    The Electron Density rho(r) as an Indirectly Measurable Dirac Observable
    Brief Review of Some Basic Concepts of the Quantum Theory of Atoms in Molecules
    Computational Approach and Level of Theory
    Empirical Correlations of QTAIM Atomic Properties of Amino Acid Side Chains with Experiment
    Molecular Complementarity
    Closing Remarks
    Appendix A: X-Ray and Neutron Diffraction Geometries of the Amino Acids in the Literature
    ENERGY RICHNESS OF ATP IN TERMS OF ATOMIC ENERGIES: A FIRST STEP
    Introduction
    How "(De)Localized" is the Enthalpy of Bond Dissociation?
    The Choice of a Theoretical Level
    Computational Details
    (Global) Energies of the Hydrolysis of ATP in the Absence and Presence of Mg2+
    How "(De)Localized" is the Energy of Hydrolysis of ATP?
    Other Changes upon Hydrolysis of ATP in the Presence and Absence of Mg2+
    Conclusions

    VOLUME TWO

    PART III: Reactivity, Enzyme Catalysis, Biochemical Reaction Paths and Mechanisms

    QUANTUM TRANSITION STATE FOR PEPTIDE BOND FORMATION IN THE RIBOSOME
    Introduction
    Methodology: Searching for the Transition State and Calculating its Properties
    Results: The Quantum Mechanical Transition State
    Discussion
    Summary and Conclusions
    HYBRID QM/MM SIMULATIONS OF ENZYME-CATALYZED DNA REPAIR REACTIONS
    Introduction
    Theoretical Background
    Applications
    Conclusions
    COMPUTATIONAL ELECTRONIC STRUCTURE OF SPIN-COUPLED DIIRON-OXO PROTEINS
    Introduction
    (Anti)ferromagnetic Spin Coupling
    Spin Density Functional Theory of Antiferromagnetic Diiron Complexes
    Phenomenological Simulation of Mössbauer Spectra of Diiron-Oxo Proteins
    Conclusion
    ACCURATE DESCRIPTION OF SPIN STATES AND ITS IMPLICATIONS FOR CATALYSIS
    Introduction
    Influence of the Basis Set
    Spin-Contamination Corrections
    Influence of Self-Consistency
    Spin-States of Model Complexes
    Spin-States Involved in Catalytic Cycles
    Concluding Remarks
    Computational Details
    QUANTUM MECHANICAL APPROACHES TO SELENIUM BIOCHEMISTRY
    Introduction
    Quantum Mechanical Methods for the Treatment of Selenium
    Applications to Selenium Biochemistry
    Summary
    CATALYTIC MECHANISM OF METALLO BETA-LACTAMASES: INSIGHTS FROM CALCULATIONS AND EXPERIMENTS
    Introduction
    Structural Information
    Computational Details
    Preliminary Comment on the Comparison between Theory and Experiment
    Michaelis Complex in B1 MBetaLs
    Catalytic Mechanism of B1 MBetaLs
    Michaelis Complexes of other MBetaLs
    Concluding Remarks
    COMPUTATIONAL SIMULATION OF THE TERMINAL BIOGENESIS OF SESQUITERPENES: THE CASE OF 8-EPICONFERTIN
    Introduction
    Reaction Mechanism
    Conclusions
    MECHANISTICS OF ENZYME CATALYSIS: FROM SMALL TO LARGE ACTIVE-STIE MODELS
    Introduction
    Active-Site Models of Enzymatic Catalysis: Methods and Accuracy
    Redox Catalytic Mechanisms
    General Acid-Base Catalytic Mechanism of Deacetylation in LpxC
    Summary

    PART IV: From Quantum Biochemistry to Quantum Pharmacology, Therapeutics, and Drug Design

    DEVELOPING QUANTUM TOPOLOGICAL MOLECULAR SIMILARITY (QTMS)
    Introduction
    Anchoring in Physical Organic Chemistry
    Equilibrium Bond Lengths: "Threat" or "Opportunity"?
    Introducing Chemometrics: Going Beyond r2
    A Hopping Center of Action
    A Leap
    A Couple of General Reflections
    Conclusions
    QUANTUM-CHEMICAL DESCRIPTORS IN QSAR/QSPR MODELING: ACHIEVEMENTS, PERSPECTIVES AND TRENDS
    Introduction
    Quantum-Chemical Methods and Descriptors
    Computational Approaches for Establishing Quantitative Structure-Activity Relationships
    Quantum-Chemical Descriptors in QSAR/QSPR Models
    Summary and Conclusions
    PLATINUM COMPLEXES AS ANTI-CANCER DRUGS: MODELING OF STRUCTURE, ACTIVATION AND FUNCTION
    Introduction to Cisplatin Chemistry and Biochemistry
    Calculation of Cisplatin Structure, Activation and DNA Interactions
    Platinum-Based Alternatives
    Non-Platinum Alternatives
    Absorption, Distribution, Metabolism, Excretion (ADME) Aspects
    PROTEIN MISFOLDING: THE QUANTUM BIOCHEMICAL SEARCH FOR A SOLUTION TO ALZHEIMER'S DISEASE
    Introduction
    Protein Folding and Misfolding
    Quantum Biochemistry in the Study of Protein Misfolding
    Alzheimer's Disease: A Disorder of Protein Misfolding
    Quantum Biochemistry and Designing Drugs for Alzheimer's Disease
    Conclusions
    TARGETING BUTYRYLCHOLINESTERASE FOR ALZHEIMER'S DISEASE THERAPY
    Butyrylcholinesterase and the Regulation of Cholinergic Neurotransmission
    Butyrylcholinesterase: The Significant other Cholinesterase, in Sickness and in Health
    Optimizing Specific Inhibitors of Butyrylcholinesterase Based on the Phenothiazine Scaffold
    Biological Evaluation of Phenothiazine Derivatives as Cholinesterase Inhibitors
    Computation of Physical Parameters to Interpret Structure-Activity Relationships
    Enzyme-Inhibitor Structure-Activity Relationships
    Conclusions
    REDUCTION POTENTIALS OF PEPTIDE-BOUND COPPER(II) - RELEVANCE FOR ALZHEIMER'S DISEASE AND PRION DISEASES
    Introduction
    Copper Binding in Albumin - Type 2
    Copper Binding to Ceruloplasmin - Type 1
    The Prion Protein Octarepeat Region
    Copper and the Amyloid Beta Peptide (AAlpha) of Alzheimer's Disease
    Cu(II)/Cu(I) Reduction Potentials in Cu/AAlpha
    Concluding Remarks
    Appendix
    THEORETICAL INVESTIGATION OF NSAID PHOTODEGRADATION MECHANISMS
    Drug Safety
    Drug Photosensitivity
    Non-Steroid Anti-Inflammatory Drugs (NSAIDs)
    NSAID Phototoxicity
    Theoretical Studies
    Redox Chemistry
    NSAID Orbital Structures
    NSAID Absorption Spectra
    Excited State Reactions
    Reactive Oxygen Species (ROS) and Radical Formation
    Effects of the Formed ROS and Radicals during the Photodegradation Mechanisms
    Conclusions

    PART V: Biochemical Signature of Quantum Indeterminism

    QUANTUM INDETERMINISM, MUTATION, NATURAL SELECTION, AND THE MEANING OF LIFE
    Introduction
    A Short History of the Debate in Philosophy of Biology
    Replies to My Paper
    The Quantum Indeterministic Basis of Mutations
    Mutation and the Direction of Evolution
    Mutational Order
    The Nature of Natural Selection
    The Meaning of Life
    MOLECULAR ORBITALS: DISPOSITIONS OR PREDICTIVE STRUCTURES?
    Origins of Quantum Models in Chemistry: The Composite and the Aggregate
    Evolution of the Quantum Approaches and Biology
    Philosophical Implications of Molecular Quantum Holism: Dispositions and Predictive Structures
    Closing Remarks