Note: Literaturverz. S. 556 - 563

Note: Intro -- CONTENTS -- PREFACE -- ACKNOWLEDGMENTS -- SYMBOLS USED IN THIS BOOK -- 1. Introduction -- 1.1 Models, Approximations, and Reality -- 1.2 How Computational Chemistry Is Used -- Bibliography -- Part I. BASIC TOPICS -- 2. Fundamental Principles -- 2.1 Energy -- 2.2 Electrostatics -- 2.3 Atomic Units -- 2.4 Thermodynamics -- 2.5 Quantum Mechanics -- 2.6 Statistical Mechanics -- Bibliography -- 3. Ab initio Methods -- 3.1 Hartree-Fock Approximation -- 3.2 Correlation -- 3.3 Möller-Plesset Perturbation Theory -- 3.4 Configuration Interaction -- 3.5 Multi-configurational Self-consistent Field -- 3.6 Multi-reference Configuration Interaction -- 3.7 Coupled Cluster -- 3.8 Quantum Monte Carlo Methods -- 3.9 Natural Orbitals -- 3.10 Conclusions -- Bibliography -- 4. Semiempirical Methods -- 4.1 Hückel -- 4.2 Extended Hückel -- 4.3 PPP -- 4.4 CNDO -- 4.5 MINDO -- 4.6 MNDO -- 4.7 INDO -- 4.8 ZINDO -- 4.9 SINDO1 -- 4.10 PRDDO -- 4.11 AMI -- 4.12 PM3 -- 4.13 PM3/TM -- 4.14 Fenske-Hall Method -- 4.15 TNDO -- 4.16 SAM1 -- 4.17 Gaussian Theory -- 4.18 Recommendations -- Bibliography -- 5. Density Functional Theory -- 5.1 Basic Theory -- 5.2 Linear Scaling Techniques -- 5.3 Practical Considerations -- 5.4 Recommendations -- Bibliography -- 6. Molecular Mechanics -- 6.1 Basic Theory -- 6.2 Existing Force Fields -- 6.3 Practical Considerations -- 6.4 Recommendations -- Bibliography -- 7. Molecular Dynamics and Monte Carlo Simulations -- 7.1 Molecular Dynamics -- 7.2 Monte Carlo Simulations -- 7.3 Simulation of Molecules -- 7.4 Simulation of Liquids -- 7.5 Practical Considerations -- Bibliography -- 8. Predicting Molecular Geometry -- 8.1 Specifying Molecular Geometry -- 8.2 Building the Geometry -- 8.3 Coordinate Space for Optimization -- 8.4 Optimization Algorithm -- 8.5 Level of Theory -- 8.6 Recommendations -- Bibliography -- 9. Constructing a Z-Matrix. , 9.1 Z-Matrix for a Diatomic Molecule -- 9.2 Z-Matrix for a Polyatomic Molecule -- 9.3 Linear Molecules -- 9.4 Ring Systems -- Bibliography -- 10. Using Existing Basis Sets -- 10.1 Contraction Schemes -- 10.2 Notation -- 10.3 Treating Core Electrons -- 10.4 Common Basis Sets -- 10.5 Studies Comparing Results -- Bibliography -- 11. Molecular Vibrations -- 11.1 Harmonic Oscillator Approximation -- 11.2 Anharmonic Frequencies -- 11.3 Peak Intensities -- 11.4 Zero-point Energies and Thermodynamic Corrections -- 11.5 Recommendations -- Bibliography -- 12. Population Analysis -- 12.1 Mulliken Population Analysis -- 12.2 Löwdin Population Analysis -- 12.3 Natural Bond-Order Analysis -- 12.4 Atoms in Molecules -- 12.5 Electrostatic Charges -- 12.6 Charges from Structure Only -- 12.7 Recommendations -- Bibliography -- 13. Other Chemical Properties -- 13.1 Methods for Computing Properties -- 13.2 Multipole Moments -- 13.3 Fermi Contact Density -- 13.4 Electronic Spatial Extent and Molecular Volume -- 13.5 Electron Affinity and lonization Potential -- 13.6 Hyperfine Coupling -- 13.7 Dielectric Constant -- 13.8 Optical Activity -- 13.9 Biological Activity -- 13.10 Boiling Point and Melting Point -- 13.11 Surface Tension -- 13.12 Vapor Pressure -- 13.13 Solubility -- 13.14 Diffusivity -- 13.15 Visualization -- 13.16 Conclusions -- Bibliography -- 14. The Importance of Symmetry -- 14.1 Wave Function Symmetry -- 14.2 Transition Structures -- Bibliography -- 15. Efficient Use of Computer Resources -- 15.1 Time Complexity -- 15.2 Labor Cost -- 15.3 Parallel Computers -- Bibliography -- 16. How to Conduct a Computational Research Project -- 16.1 What Do You Want to Know? How Accurately? Why? -- 16.2 How Accurate Do You Predict the Answer Will Be? -- 16.3 How Long Do You Predict the Research Will Take? -- 16.4 What Approximations Are Being Made? Which Are Significant?. , Bibliography -- Part II. ADVANCED TOPICS -- 17. Finding Transition Structures 147 -- 17.1 Introduction -- 17.2 Molecular Mechanics Prediction -- 17.3 Level of Theory -- 17.4 Use of Symmetry -- 17.5 Optimization Algorithms -- 17.6 From Starting and Ending Structures -- 17.7 Reaction Coordinate Techniques -- 17.8 Relaxation Methods -- 17.9 Potential Surface Scans -- 17.10 Solvent Effects -- 17.11 Verifying That the Correct Geometry Was Obtained -- 17.12 Checklist of Methods for Finding Transition Structures -- Bibliography -- 18. Reaction Coordinates -- 18.1 Minimum Energy Path -- 18.2 Level of Theory -- 18.3 Least Motion Path -- 18.4 Relaxation Methods -- 18.5 Reaction Dynamics -- 18.6 Which Algorithm to Use -- Bibliography -- 19. Reaction Rates -- 19.1 Arrhenius Equation -- 19.2 Relative Rates -- 19.3 Hard-sphere Collision Theory -- 19.4 Transition State Theory -- 19.5 Variational Transition State Theory -- 19.6 Trajectory Calculations -- 19.7 Statistical Calculations -- 19.8 Electronic-state Crossings -- 19.9 Recommendations -- Bibliography -- 20. Potential Energy Surfaces -- 20.1 Properties of Potential Energy Surfaces -- 20.2 Computing Potential Energy Surfaces -- 20.3 Fitting PES Results to Analytic Equations -- 20.4 Fitting PES Results to Semiempirical Models -- Bibliography -- 21. Conformation Searching -- 21.1 Grid Searches -- 21.2 Monte Carlo Searches -- 21.3 Simulated Annealing -- 21.4 Genetic Algorithms -- 21.5 Distance-geometry Algorithms -- 21.6 The Fragment Approach -- 21.7 Chain-Growth -- 21.8 Rule-based Systems -- 21.9 Using Homology Modeling -- 21.10 Handling Ring Systems -- 21.11 Level of Theory -- 21.12 Recommended Search Algorithms -- Bibliography -- 22. Fixing Self-Consistent Field Convergence Problems -- 22.1 Possible Results of an SCF Procedure -- 22.2 How to Safely Change the SCF Procedure -- 22.3 What to Try First. , Bibliography -- 23. QM/MM -- 23.1 Nonautomated Procedures -- 23.2 Partitioning of Energy -- 23.3 Energy Subtraction -- 23.4 Self Consistent Method -- 23.5 Truncation of the QM Region -- 23.6 Region Partitioning -- 23.7 Optimization -- 23.8 Incorporating QM Terms in Force Fields -- 23.9 Recommendations -- Bibliography -- 24. Solvation -- 24.1 Physical Basis for Solvation Effects -- 24.2 Explicit Solvent Simulations -- 24.3 Analytic Equations -- 24.4 Group Additivity Methods -- 24.5 Continuum Methods -- 24.6 Recommendations -- Bibliography -- 25. Electronic Excited States -- 25.1 Spin States -- 25.2 CIS -- 25.3 Initial Guess -- 25.4 Block Diagonal Hamiltonians -- 25.5 Higher Roots of a CI -- 25.6 Neglecting a Basis Function -- 25.7 Imposing Orthogonality: DFT Techniques -- 25.8 Imposing Orthogonality: QMC Techniques -- 25.9 Path Integral Methods -- 25.10 Time-dependent Methods -- 25.11 Semiempirical Methods -- 25.12 State Averaging -- 25.13 Electronic Spectral Intensities -- 25.14 Recommendations -- Bibliography -- 26. Size Consistency -- 26.1 Correction Methods -- 26.2 Recommendations -- Bibliography -- 27. Spin Contamination -- 27.1 How Does Spin Contamination Affect Results? -- 27.2 Restricted Open-shell Calculations -- 27.3 Spin Projection Methods -- 27.4 Half-electron Approximation -- 27.5 Recommendations -- Bibliography -- 28. Basis Set Customization -- 28.1 What Basis Functions Do -- 28.2 Creating Basis Sets from Scratch -- 28.3 Combining Existing Basis Sets -- 28.4 Customizing a Basis Set -- 28.5 Basis Set Superposition Error -- Bibliography -- 29. Force Field Customization -- 29.1 Potential Pitfalls -- 29.2 Original Parameterization -- 29.3 Adding New Parameters -- Bibliography -- 30. Structure-Property Relationships -- 30.1 QSPR -- 30.2 QSAR -- 30.3 3D QSAR -- 30.4 Comparative QSAR -- 30.5 Recommendations -- Bibliography. , 31. Computing NMR Chemical Shifts -- 31.1 Ab initio Methods -- 31.2 Semiempirical Methods -- 31.3 Empirical Methods -- 31.4 Recommendations -- Bibliography -- 32. Nonlinear Optical Properties -- 32.1 Nonlinear Optical Properties -- 32.2 Computational Algorithms -- 32.3 Level of Theory -- 32.4 Recommendations -- Bibliography -- 33. Relativistic Effects -- 33.1 Relativistic Terms in Quantum Mechanics -- 33.2 Extension of Nonrelativistic Computational Techniques -- 33.3 Core Potentials -- 33.4 Explicit Relativistic Calculations -- 33.5 Effects on Chemistry -- 33.6 Recommendations -- Bibliography -- 34. Band Structures -- 34.1 Mathematical Description of Energy Bands -- 34.2 Computing Band Gaps -- 34.3 Computing Band Structures -- 34.4 Describing the Electronic Structure of Crystals -- 34.5 Computing Crystal Properties -- 34.6 Defect Calculations -- Bibliography -- 35. Mesoscale Methods -- 35.1 Brownian Dynamics -- 35.2 Dissipative Particle Dynamics -- 35.3 Dynamic Mean-field Density Functional Method -- 35.4 Nondynamic Methods -- 35.5 Validation of Results -- 35.6 Recommendations -- Bibliography -- 36. Synthesis Route Prediction -- 36.1 Synthesis Design Systems -- 36.2 Applications of Traditional Modeling Techniques -- 36.3 Recommendations -- Bibliography -- Part III. APPLICATIONS -- 37. The Computational Chemist's View of the Periodic Table -- 37.1 Organic Molecules -- 37.2 Main Group Inorganics, Noble Gases, and Alkali Metals -- 37.3 Transition Metals -- 37.4 Lanthanides and Actinides -- Bibliography -- 38. Biomolecules -- 38.1 Methods for Modeling Biomolecules -- 38.2 Site-specific Interactions -- 38.3 General Interactions -- 38.4 Recommendations -- Bibliography -- 39. Simulating Liquids -- 39.1 Level of Theory -- 39.2 Periodic Boundary Condition Simulations -- 39.3 Recommendations -- Bibliography -- 40. Polymers -- 40.1 Level of Theory. , 40.2 Simulation Construction.

Note: Cover -- Nerve Cells and Animal Behaviour -- Title -- Copyright -- Contents -- Preface -- 1 Organisation of animal behaviour and of brains: feeding in star-nosed moles and courtship in fruit flies -- Elements of behaviour -- Nerve cells and networks -- Nervous systems -- An animal with a specialised nervous system: the star-nosed mole -- Identifying neurons involved in behaviour: fruit fly courtship -- The fruitless gene and courtship -- Conclusions -- Questions -- Summary -- Animal behaviour -- Neurons and nervous systems -- Star-nosed mole -- Drosophila courtship -- Further reading -- 2 Signals in nerve cells: reflexes in mammals and insects -- A simple neuron: crayfish stretch receptor -- Spikes: how they are recorded and some of their properties -- Conduction of signals in axons and dendrites -- Ions, channels and signals in neurons -- Functional description of a neuron: mammalian motor neuron -- Synapses in action: a mammalian spinal reflex -- Inhibitory synapses -- Locust wing reflex -- Locust legs and local interneurons -- Conclusions -- Questions -- Summary recording and mechanisms -- Crayfish muscle receptor organ -- Neuronal signals: recording and mechanisms -- Mammalian motor neuron -- Locust thoracic ganglion neurons -- Further reading -- 3 Neuronal mechanisms for releasing behaviour: predator and prey - toad and cockroach -- Stimuli that release preyatching behaviour in toads -- The retina -- Neuroethology of a releasing mechanism -- The startle reaction of a cockroach -- Sensory coding and filiform sensilla -- Giant interneurons -- Conclusions -- Questions -- Summary -- Toads -- Cockroaches -- Further reading -- 4 Neuronal pathways for behaviour: startle behaviours and giant neurons in crayfish and fish -- Giant neurons and the crayfish tail flip -- The trigger for a tail flip -- Triggers for later phases of escape. , Executive functions of the lateral giant neuron -- Summary of pathways in crayfish startle behaviour -- Plasticity in the lateral giant and tail flip response -- Evolution of the lateral giant and tail flip pathway -- Mauthner neurons and the teleost fast start -- Excitation and inhibition in the Mauthner neuron -- Outputs and executive functions of the Mauthner neuron -- Is the Mauthner neuron a command neuron? -- Conclusions -- Questions -- Summary -- Crayfish lateral giant interneurons -- Fish Mauthner neuron -- Further reading -- 5 Eyes and vision: sensory filtering and course control in insects -- Visual behaviour of flies -- Overview of the insect visual system -- Optical design of compound eyes -- Photoreceptors and the receptor potential -- Comparative aspects of photoreceptor potentials -- Neurons in the lamina -- Neuronal coding in the insect lamina -- Lateral inhibition and edge detection -- Optomotor neurons in flies -- A mechanism for directional selectivity -- Speed and pattern in motion detection -- What do a fly's LPTCs tell it? -- Detecting and tracking moving objects -- Collision-arning neurons in the locust -- Conclusions -- Questions -- Summary -- Insect visual system -- Coding by photoreceptors and lamina neurons -- Optomotor neurons in flies -- Object movements -- Further reading -- 6 Sensory maps: hunting by owls and bats -- Sound -- Prey localisation by hearing in owls -- Auditory interneurons and sound localisation -- Synthesising a neuronal map of auditory space -- Alignment of the auditory with the visual map -- The echolocation sounds of bats -- Interception of flying prey by bats -- The auditory system and echolocation -- Auditory specialisations for echo ranging -- Echo ranging in the auditory cortex -- Auditory specialisations for Doppler shift analysis -- Conclusions -- Questions -- Summary -- Owls -- Bats. , Further reading -- 7 Programmes for movement: how nervous systems generate and control rhythmic movements -- Swimming by young Xenopus tadpoles -- Speed and power control: larval zebra fish -- Triggering and maintaining escape swimming in a sea slug -- Network reconfiguration in lobsters and crabs -- Locusts and their flight -- The flight engine -- The flight programme -- Generation of the flight rhythm -- Interneurons of the flight generator -- Proprioceptors and the flight motor pattern -- Steering and initiating flight -- Overall view of locust flight -- Conclusions -- Questions -- Summary -- Swimming by young tadpoles -- Swimming in larval zebra fish -- Swimming in a sea slug -- Crustacean stomach movements -- Locust flight -- Further reading -- 8 Changes in nerve cells and behaviour: learning in bees and rats -- swarming in locusts -- Associative learning and the proboscis extension response in honey bees -- Neuronal pathways and conditioning -- The role of an identified neuron in conditioning -- Rats, burrows and mazes -- Local navigation and the hippocampus -- Place cells -- Head direction cells -- Grid cells -- Hippocampus and long-term potentiation -- Phase change in locusts -- The sensory trigger for gregarization -- The role of serotonin -- Conclusions -- Questions -- Summary -- Honey bee proboscis extension response -- Rat place cells -- Phase change in locusts -- Further reading -- 9 Nerve cells and animal signalling: songs of crickets, electric fish and birds -- Cricket song -- Recognising and finding a mate -- The ears and auditory neurons -- Maintaining hearing while singing: corollary discharge -- Cricket song and neurogenetics -- Nerve cells and cricket song -- Electric fish -- The jamming avoidance response -- Jamming avoidance and the fish brain -- The design of neuronal pathways involved in jamming avoidance -- Bird song. , Song development -- Neural centres for hearing and singing -- Individual HVC neurons: 'mirror neurons' -- Development of song and song nuclei -- Changing from babbling to effective song -- Conclusions -- Questions -- Summary -- Cricket song -- Electric fish jamming avoidance -- Bird song -- Further reading -- References -- Index.

Note: Intro -- Preface -- Introduction -- Regulaton of Potassium Distribution -- 2.1 Effect of Sodium, Potassium ATPase Activity on Distribution -- 2.2 Hormonal Effects on Distribution -- 2.3 Aldosterone's Effect on Distribution -- 2.4 Factors Transiently Affecting Distribution -- Potassium Transport in Segments of the Nephron -- 3.1 Reabsorption in the Proximate Tubule -- 3.2 Reabsorption in the Loop of Henle -- 3.3 Secretion and Absorption in the Distal Nephron -- Regulation of Potassium Excretion -- 4.1 Effect of Tubular Flow Rate on Reabsorption -- 4.2 Hormonal Effects on Reabsorption -- 4.2.1 Angiotensin II -- 4.2.2 Vasopressin -- 4.2.3 Prostaglandin E2 -- Control of Aldosterone Secretion -- 5.1 Cellular Mechanisms of Aldosterone Secretion -- 5.2 Control of Renin Release -- 5.3 Long-term Control of Aldosterone -- System Analysis of Potassium Regulation -- 6.1 Tenets of the Hypothesis -- 6.1.1 The Mathematical Model -- 6.2 Comparison of Model Simulations with Experimental Data -- 6.3 Model Prediction -- 6.3.1 Clinically Relevant Model Predictions -- 6.4 Questions Raised by the Model -- 6.5 Summary -- Pharmacotherapeutics Interactions -- 7.1 Diuretics -- 7.2 Inhibitors of Angiotensin Formation or Receptor Binding -- 7.3 Mineralocorticoid Antagonists -- 7.4 Beta Adrenergic Receptor Antagonists -- 7.5 Insulin -- Disorders of Potassium Control -- 8.1  Hyperkalemia -- 8.2  Hypokalemia -- 8.2.1 Clinical Symptoms -- 8.3  Etiology of Potassium Depletion and Hypokalemia -- 8.3.1 Gastrointestinal Loss -- 8.3.2 Loss in Sweat -- 8.4  Diagnosis and Treatment -- 8.4.1 Dietary Modification -- 8.4.2 Potassium Supplements -- 8.4.3 Potassium Sparing Diuretics -- 8.5  Summary -- References -- Author Bibliography.

Note: Intro -- Control of Cardiac Output -- Integrated Systems Physiology: From Molecule to Function -- Control of Cardiac Output -- ABSTRACT -- Keywords -- Preface -- Contents -- chapter 1 Introduction -- 1.1 FUNCTIONAL CHARACTERISTICS OF THE VASCULAR SYSTEM -- 1.2 LOCAL TISSUE AUTOREGULATION OF BLOOD FLOW AND ITS IMPORTANCE IN DETERMINING CARDIAC OUTPUT -- 1.3 SUMMARY -- chapter 2 venous return -- 2.1 DETERMINANTS OF VENOUS RETURN -- 2.2 THE VENOUS RETURN CURVE -- 2.3 ALTERATIONS OF THE VENOUS RETURN CURVE -- 2.4 SUMMARY -- chapter 3 cardiac function -- 3.1 CARDIAC OUTPUT CURVES -- 3.2 FACTORS THAT ALTER CARDIAC OUTPUT BY CHANGING THE EFFECTIVENESS OF THE PUMPING ABILITY OF THE H -- 3.3 FACTORS THAT ALTER CARDIAC OUTPUT BY CHANGING EXTRACARDIAC PRESSURE -- 3.4 SUMMARY -- chapter 4 Integrated Analysis of Cardiac Output Control -- 4.1 GRAPHICAL ANALYSIS OF CARDIAC OUTPUT REGULATION BASED ON COMBINED VENOUS RETURN AND CARDIAC FUN -- 4.2 ALGEBRAIC ANALYSIS OF CARDIAC OUTPUT REGULATION -- 4.3 SUMMARY -- chapter 5 Analysis of Cardiac Output Regulation by Computer Simulation -- 5.1 RATIONALE FOR BUILDING AND USING MATHEMATICAL MODELS OF THE CARDIOVASCULAR SYSTEM -- 5.2 CARDIAC OUTPUT ANALYSIS USING A SIMPLIFIED CARDIOVASCULAR MODEL -- 5.3 CARDIAC OUTPUT ANALYSIS USING AN EXPANDED CARDIOVASCULAR MODEL -- 5.3.1 Local Tissue Autoregulation -- 5.3.2 Cardiac Function Effects on Regulation of Cardiac Output -- 5.3.3 Autonomic Nervous System Effects on Cardiac Output Regulation -- 5.4 DIGITAL HUMAN -- 5.5 SUMMARY -- chapter 6 Analysis of Cardiac Output Control in Response to Challenges -- 6.1 REFLEXES INITIATED BY BARORECEPTORS AND OTHER FACTORS -- 6.2 CHANGES IN BLOOD VOLUME -- 6.3 CIRCULATORY SHOCK -- 6.4 HEART FAILURE -- 6.5 EXERCISE -- 6.6 SUMMARY -- chapter 7 Conclusion -- References -- Author Biography.

Note: Literaturverz. S. 245 - 252