Computer-aided modeling of reactive systems [[electronic resource] /] / Warren E. Stewart, Michael Caracotsios |
Autore | Stewart Warren E. <1924-> |
Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, : AIChE, c2008 |
Descrizione fisica | 1 online resource (288 p.) |
Disciplina | 541/.39015118 |
Altri autori (Persone) | CaracotsiosMichael |
Soggetto topico |
Chemical reactions - Mathematical models
Chemical reactions - Computer simulation |
ISBN |
1-281-37401-6
9786611374013 0-470-28203-7 0-470-28202-9 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Computer-Aided Modeling of Reactive Systems; Contents; Chapter 1. Overview; REFERENCES and FURTHER READING; Chapter 2. Chemical Reaction Models; 2.1 STOICHIOMETRY OF REACTION SCHEMES; 2.2 COMPUTABILITY OF REACTION RATES FROM DATA; 2.3 EQUILIBRIA OF CHEMICAL REACTIONS; 2.4 KINETICS OF ELEMENTARY STEPS; 2.5 PROPERTIES OF REACTION NETWORKS; 2.6 EVIDENCE FOR REACTION STEPS; PROBLEMS; REFERENCES and FURTHER READING; Chapter 3. Chemical Reactor Models; 3.1 MACROSCOPIC CONSERVATION EQUATIONS; 3.1.1 Material Balances; 3.1.2 Total Energy Balance; 3.1.3 Momentum Balance; 3.1.4 Mechanical Energy Balance
3.2 HEAT AND MASS TRANSFER IN FIXED BEDS3.3 INTERFACIAL STATES IN FIXED-BED REACTORS; 3.4 MATERIAL TRANSPORT IN POROUS CATALYSTS; 3.4.1 Material Transport in a Cylindrical Pore Segment; 3.4.2 Material Transport in a Pore Network; 3.4.3 Working Models of Flow and Diffusion in Isotropic Media; 3.4.4 Discussion; 3.4.5 Transport and Reaction in Porous Catalysts; 3.5 GAS PROPERTIES AT LOW PRESSURES; 3.6 NOTATION; REFERENCES and FURTHER READING; Chapter 4. Introduction to Probability and Statistics; 4.1 STRATEGY OF DATA-BASED INVESTIGATION; 4.2 BASIC CONCEPTS IN PROBABILITY THEORY 4.3 DISTRIBUTIONS OF SUMS OF RANDOM VARIABLES4.4 MULTIRESPONSE NORMAL ERROR DISTRIBUTIONS; 4.5 STATISTICAL INFERENCE AND CRITICISM; PROBLEMS; REFERENCES and FURTHER READING; Chapter 5. Introduction to Bayesian Estimation; 5.1 THE THEOREM; 5.2 BAYESIAN ESTIMATION WITH INFORMATIVE PRIORS; 5.3 INTRODUCTION TO NONINFORMATIVE PRIORS; 5.4 JEFFREYS PRIOR FOR ONE-PARAMETER MODELS; 5.5 JEFFREYS PRIOR FOR MULTIPARAMETER MODELS; 5.6 SUMMARY; PROBLEMS; REFERENCES and FURTHER READING; Chapter 6. Process Modeling with Single-Response Data; 6.1 THE OBJECTIVE FUNCTION S(θ) 6.2 WEIGHTING AND OBSERVATION FORMS6.3 PARAMETRIC SENSITIVITIES; NORMAL EQUATIONS; 6.4 CONSTRAINED MINIMIZATION OF S(θ); 6.4.1 The Quadratic Programming Algorithm GRQP; 6.4.2 The Line Search Algorithm GRSl; 6.4.3 Final Expansions Around θ; 6.5 TESTING THE RESIDUALS; 6.6 INFERENCES FROM THE POSTERIOR DENSITY; 6.6.1 Inferences for the Parameters; 6.6.2 Inferences for Predicted Functions; 6.6.3 Discrimination of Rival Models by Posterior Probability; 6.7 SEQUENTIAL PLANNING OF EXPERIMENTS; 6.7.1 Planning for Parameter Estimation; 6.7.2 Planning for Auxiliary Function Estimation 6.7.3 Planning for Model Discrimination6.7.4 Combined Discrimination and Estimation; 6.7.5 Planning for Model Building; 6.8 EXAMPLES; 6.9 SUMMARY; 6.10 NOTATION; PROBLEMS; REFERENCES and FURTHER READING; Chapter 7. Process Modeling with Multiresponse Data; 7.1 PROBLEM TYPES; 7.2 OBJECTIVE FUNCTION; 7.2.1 Selection of Working Responses; 7.2.2 Derivatives of Eqs. (7.2-1) and (7.2-3); 7.2.3 Quadratic Expansions; Normal Equations; 7.3 CONSTRAINED MINIMIZATION OF s(θ); 7.3.1 Final Expansions Around θ; 7.4 TESTING THE RESIDUALS; 7.5 POSTERIOR PROBABILITIES AND REGIONS 7.5.1 Inferences Regarding Parameters |
Record Nr. | UNINA-9910144139203321 |
Stewart Warren E. <1924-> | ||
Hoboken, N.J., : Wiley-Interscience, : AIChE, c2008 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Computer-aided modeling of reactive systems [[electronic resource] /] / Warren E. Stewart, Michael Caracotsios |
Autore | Stewart Warren E. <1924-> |
Edizione | [1st ed.] |
Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, : AIChE, c2008 |
Descrizione fisica | 1 online resource (288 p.) |
Disciplina | 541/.39015118 |
Altri autori (Persone) | CaracotsiosMichael |
Soggetto topico |
Chemical reactions - Mathematical models
Chemical reactions - Computer simulation |
ISBN |
1-281-37401-6
9786611374013 0-470-28203-7 0-470-28202-9 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Computer-Aided Modeling of Reactive Systems; Contents; Chapter 1. Overview; REFERENCES and FURTHER READING; Chapter 2. Chemical Reaction Models; 2.1 STOICHIOMETRY OF REACTION SCHEMES; 2.2 COMPUTABILITY OF REACTION RATES FROM DATA; 2.3 EQUILIBRIA OF CHEMICAL REACTIONS; 2.4 KINETICS OF ELEMENTARY STEPS; 2.5 PROPERTIES OF REACTION NETWORKS; 2.6 EVIDENCE FOR REACTION STEPS; PROBLEMS; REFERENCES and FURTHER READING; Chapter 3. Chemical Reactor Models; 3.1 MACROSCOPIC CONSERVATION EQUATIONS; 3.1.1 Material Balances; 3.1.2 Total Energy Balance; 3.1.3 Momentum Balance; 3.1.4 Mechanical Energy Balance
3.2 HEAT AND MASS TRANSFER IN FIXED BEDS3.3 INTERFACIAL STATES IN FIXED-BED REACTORS; 3.4 MATERIAL TRANSPORT IN POROUS CATALYSTS; 3.4.1 Material Transport in a Cylindrical Pore Segment; 3.4.2 Material Transport in a Pore Network; 3.4.3 Working Models of Flow and Diffusion in Isotropic Media; 3.4.4 Discussion; 3.4.5 Transport and Reaction in Porous Catalysts; 3.5 GAS PROPERTIES AT LOW PRESSURES; 3.6 NOTATION; REFERENCES and FURTHER READING; Chapter 4. Introduction to Probability and Statistics; 4.1 STRATEGY OF DATA-BASED INVESTIGATION; 4.2 BASIC CONCEPTS IN PROBABILITY THEORY 4.3 DISTRIBUTIONS OF SUMS OF RANDOM VARIABLES4.4 MULTIRESPONSE NORMAL ERROR DISTRIBUTIONS; 4.5 STATISTICAL INFERENCE AND CRITICISM; PROBLEMS; REFERENCES and FURTHER READING; Chapter 5. Introduction to Bayesian Estimation; 5.1 THE THEOREM; 5.2 BAYESIAN ESTIMATION WITH INFORMATIVE PRIORS; 5.3 INTRODUCTION TO NONINFORMATIVE PRIORS; 5.4 JEFFREYS PRIOR FOR ONE-PARAMETER MODELS; 5.5 JEFFREYS PRIOR FOR MULTIPARAMETER MODELS; 5.6 SUMMARY; PROBLEMS; REFERENCES and FURTHER READING; Chapter 6. Process Modeling with Single-Response Data; 6.1 THE OBJECTIVE FUNCTION S(θ) 6.2 WEIGHTING AND OBSERVATION FORMS6.3 PARAMETRIC SENSITIVITIES; NORMAL EQUATIONS; 6.4 CONSTRAINED MINIMIZATION OF S(θ); 6.4.1 The Quadratic Programming Algorithm GRQP; 6.4.2 The Line Search Algorithm GRSl; 6.4.3 Final Expansions Around θ; 6.5 TESTING THE RESIDUALS; 6.6 INFERENCES FROM THE POSTERIOR DENSITY; 6.6.1 Inferences for the Parameters; 6.6.2 Inferences for Predicted Functions; 6.6.3 Discrimination of Rival Models by Posterior Probability; 6.7 SEQUENTIAL PLANNING OF EXPERIMENTS; 6.7.1 Planning for Parameter Estimation; 6.7.2 Planning for Auxiliary Function Estimation 6.7.3 Planning for Model Discrimination6.7.4 Combined Discrimination and Estimation; 6.7.5 Planning for Model Building; 6.8 EXAMPLES; 6.9 SUMMARY; 6.10 NOTATION; PROBLEMS; REFERENCES and FURTHER READING; Chapter 7. Process Modeling with Multiresponse Data; 7.1 PROBLEM TYPES; 7.2 OBJECTIVE FUNCTION; 7.2.1 Selection of Working Responses; 7.2.2 Derivatives of Eqs. (7.2-1) and (7.2-3); 7.2.3 Quadratic Expansions; Normal Equations; 7.3 CONSTRAINED MINIMIZATION OF s(θ); 7.3.1 Final Expansions Around θ; 7.4 TESTING THE RESIDUALS; 7.5 POSTERIOR PROBABILITIES AND REGIONS 7.5.1 Inferences Regarding Parameters |
Record Nr. | UNINA-9910828074903321 |
Stewart Warren E. <1924-> | ||
Hoboken, N.J., : Wiley-Interscience, : AIChE, c2008 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Documentation and applications of the reactive geochemical transport model RATEQ [[electronic resource] ] : draft report for comment / / prepared by G.P. Curtis |
Autore | Curtis Gary P (Gary Page) |
Pubbl/distr/stampa | Washington, DC : , : Division of Systems Analysis and Regulatory Effectiveness, Office of Nuclear Regulatory Research, U.S. Nuclear Regulatory Commission, , 2005 |
Descrizione fisica | xii, 97 pages : digital, PDF file |
Soggetto topico |
Groundwater flow - Computer simulation
Chemical reactions - Computer simulation Sedimentation and deposition - Computer simulation Radioisotopes in soil chemistry - Computer simulation |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Altri titoli varianti | Documentation and applications of the reactive geochemical transport model RATEQ |
Record Nr. | UNINA-9910697339503321 |
Curtis Gary P (Gary Page) | ||
Washington, DC : , : Division of Systems Analysis and Regulatory Effectiveness, Office of Nuclear Regulatory Research, U.S. Nuclear Regulatory Commission, , 2005 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Molecular Interaction Fields [[electronic resource] ] : Applications in Drug Discovery and ADME Prediction |
Autore | Cruciani Gabriele |
Pubbl/distr/stampa | Hoboken, : Wiley, 2006 |
Descrizione fisica | 1 online resource (323 p.) |
Disciplina | 615.19 |
Altri autori (Persone) |
MannholdRaimund
KubinyiHugo FolkersGerd |
Collana | Methods and Principles in Medicinal Chemistry |
Soggetto topico |
Biomolecules
Chemical reactions -- Computer simulation Chemicals -- Pharmacokinetics -- Forecasting Chemicals -- Physiological effect -- Forecasting Drug development Pharmaceutical chemistry Structure-activity relationships (Biochemistry) -- Computer simulation Pharmaceutical chemistry - Physiological effect - Forecasting Chemicals - Computer simulation Chemical reactions - Computer simulation Structure-activity relationships (Biochemistry) Computational Biology Models, Molecular Quantitative Structure-Activity Relationship Computer Simulation Drug Design Pharmaceutical Preparations Software Structure-Activity Relationship Biology Drug Discovery Computing Methodologies Chemicals and Drugs Models, Theoretical Biological Science Disciplines Chemistry, Pharmaceutical Biochemical Phenomena Information Science Pharmacological Phenomena Investigative Techniques Natural Science Disciplines Analytical, Diagnostic and Therapeutic Techniques and Equipment Pharmacology Physiological Phenomena Chemistry Chemical Phenomena Phenomena and Processes Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology History of Medicine Health & Biological Sciences Medicine |
Soggetto genere / forma | Electronic books. |
ISBN |
1-280-85421-9
9786610854219 3-527-60767-6 3-527-60713-7 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Molecular Interaction Fields; A Personal Foreword; Contents; Preface; List of Contributors; I Introduction; 1 The Basic Principles of GRID; 1.1 Introduction; 1.2 Philosophy and Objectives; 1.3 Priorities; 1.4 The GRID Method; 1.4.1 GRID Probes Are Anisometric; 1.4.2 The Target "Responds" to the Probe; 1.4.3 The Target is Immersed in Water; 1.5 The GRID Force Field; 1.5.1 The Lennard-Jones Term; 1.5.2 The Electrostatic Term; 1.5.3 The Hydrogen Bond Term; 1.5.4 The Other Terms; 1.6 Nomenclature; 1.6.1 "ATOM" Records; 1.6.2 "HETATM" Records; 1.7 Calibrating the GRID Force Field
1.7.1 Checking the Calibration1.7.2 Checking Datafile GRUB; 1.8 The Output from GRID; 1.8.1 GRID Maps from Macromolecules; 1.8.2 GRID Maps from a Small Molecule; 1.9 Conclusions; 2 Calculation and Application of Molecular Interaction Fields; 2.1 Introduction; 2.2 Calculation of MIFs; 2.2.1 The Target; 2.2.2 The Probe; 2.2.3 The Interaction Function; 2.2.3.1 Van der Waals Interactions; 2.2.3.2 Electrostatic Interactions; 2.2.3.3 Hydrogen Bonds; 2.2.3.4 Entropy; 2.3 Selected Applications of MIFs; 2.3.1 Mapping a Ligand Binding Site in a Protein; 2.3.2 Deriving 3D-QSARs 2.3.3 Similarity Analysis of a Set of Related Molecules2.4 Concluding Remarks and Outlook; II Pharmacodynamics; 3 Protein Selectivity Studies Using GRID-MIFs; 3.1 Introduction; 3.2 GRID Calculations and Chemometric Analysis; 3.2.1 Source and Selection of Target Structures; 3.2.2 Selection and Superimposition of Binding Sites; 3.2.3 Calculation of the Molecular Interaction Field; 3.2.4 Matrix Generation and Pretreatments; 3.2.4.1 Region Cut-outs; 3.2.5 GRID/PCA; 3.2.5.1 Score Plots; 3.2.5.2 Two-Dimensional Loading Plots; 3.2.5.3 Loading Contour Maps; 3.2.5.4 Problems of GRID/PCA 3.2.6 GRID/CPCA3.2.6.1 Block Unscaled Weights; 3.2.6.2 CPCA; 3.2.6.3 Identification of Important Variable Blocks for Selectivity; 3.2.6.4 Contour Plots; 3.3 Applications; 3.3.1 DNA Minor Groove Binding - Compare AAA and GGG Double Helix; 3.3.2 Dihydrofolate Reductase; 3.3.3 Cyclooxygenase; 3.3.4 Penicillin Acylase; 3.3.5 Serine Proteases; 3.3.5.1 S1 Pocket; 3.3.5.2 P Pocket; 3.3.5.3 D Pocket; 3.3.6 CYP450; 3.3.7 Target Family Landscapes of Protein Kinases; 3.3.8 Matrix Metalloproteinases (MMPs); 3.3.9 Nitric Oxide Synthases; 3.3.10 PPARs; 3.3.11 Bile Acid Transportation System 3.3.12 Ephrin Ligands and Eph Kinases3.4 Discussion and Conclusion; 4 FLAP: 4-Point Pharmacophore Fingerprints from GRID; 4.1 Introduction; 4.1.1 Pharmacophores and Pharmacophore Fingerprints; 4.1.2 FLAP; 4.2 FLAP Theory; 4.3 Docking; 4.3.1 GLUE: A New Docking Program Based on Pharmacophores; 4.3.2 Case Study; 4.4 Structure Based Virtual Screening (SBVS); 4.5 Ligand Based Virtual Screening (LBVS); 4.6 Protein Similarity; 4.7 TOPP (Triplets of Pharmacophoric Points); 4.8 Conclusions; 5 The Complexity of Molecular Interaction: Molecular Shape Fingerprints by the PathFinder Approach 5.1 Introduction |
Record Nr. | UNINA-9910144275303321 |
Cruciani Gabriele | ||
Hoboken, : Wiley, 2006 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Molecular Interaction Fields [[electronic resource] ] : Applications in Drug Discovery and ADME Prediction |
Autore | Cruciani Gabriele |
Pubbl/distr/stampa | Hoboken, : Wiley, 2006 |
Descrizione fisica | 1 online resource (323 p.) |
Disciplina | 615.19 |
Altri autori (Persone) |
MannholdRaimund
KubinyiHugo FolkersGerd |
Collana | Methods and Principles in Medicinal Chemistry |
Soggetto topico |
Biomolecules
Chemical reactions -- Computer simulation Chemicals -- Pharmacokinetics -- Forecasting Chemicals -- Physiological effect -- Forecasting Drug development Pharmaceutical chemistry Structure-activity relationships (Biochemistry) -- Computer simulation Pharmaceutical chemistry - Physiological effect - Forecasting Chemicals - Computer simulation Chemical reactions - Computer simulation Structure-activity relationships (Biochemistry) Computational Biology Models, Molecular Quantitative Structure-Activity Relationship Computer Simulation Drug Design Pharmaceutical Preparations Software Structure-Activity Relationship Biology Drug Discovery Computing Methodologies Chemicals and Drugs Models, Theoretical Biological Science Disciplines Chemistry, Pharmaceutical Biochemical Phenomena Information Science Pharmacological Phenomena Investigative Techniques Natural Science Disciplines Analytical, Diagnostic and Therapeutic Techniques and Equipment Pharmacology Physiological Phenomena Chemistry Chemical Phenomena Phenomena and Processes Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology History of Medicine Health & Biological Sciences Medicine |
ISBN |
1-280-85421-9
9786610854219 3-527-60767-6 3-527-60713-7 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Molecular Interaction Fields; A Personal Foreword; Contents; Preface; List of Contributors; I Introduction; 1 The Basic Principles of GRID; 1.1 Introduction; 1.2 Philosophy and Objectives; 1.3 Priorities; 1.4 The GRID Method; 1.4.1 GRID Probes Are Anisometric; 1.4.2 The Target "Responds" to the Probe; 1.4.3 The Target is Immersed in Water; 1.5 The GRID Force Field; 1.5.1 The Lennard-Jones Term; 1.5.2 The Electrostatic Term; 1.5.3 The Hydrogen Bond Term; 1.5.4 The Other Terms; 1.6 Nomenclature; 1.6.1 "ATOM" Records; 1.6.2 "HETATM" Records; 1.7 Calibrating the GRID Force Field
1.7.1 Checking the Calibration1.7.2 Checking Datafile GRUB; 1.8 The Output from GRID; 1.8.1 GRID Maps from Macromolecules; 1.8.2 GRID Maps from a Small Molecule; 1.9 Conclusions; 2 Calculation and Application of Molecular Interaction Fields; 2.1 Introduction; 2.2 Calculation of MIFs; 2.2.1 The Target; 2.2.2 The Probe; 2.2.3 The Interaction Function; 2.2.3.1 Van der Waals Interactions; 2.2.3.2 Electrostatic Interactions; 2.2.3.3 Hydrogen Bonds; 2.2.3.4 Entropy; 2.3 Selected Applications of MIFs; 2.3.1 Mapping a Ligand Binding Site in a Protein; 2.3.2 Deriving 3D-QSARs 2.3.3 Similarity Analysis of a Set of Related Molecules2.4 Concluding Remarks and Outlook; II Pharmacodynamics; 3 Protein Selectivity Studies Using GRID-MIFs; 3.1 Introduction; 3.2 GRID Calculations and Chemometric Analysis; 3.2.1 Source and Selection of Target Structures; 3.2.2 Selection and Superimposition of Binding Sites; 3.2.3 Calculation of the Molecular Interaction Field; 3.2.4 Matrix Generation and Pretreatments; 3.2.4.1 Region Cut-outs; 3.2.5 GRID/PCA; 3.2.5.1 Score Plots; 3.2.5.2 Two-Dimensional Loading Plots; 3.2.5.3 Loading Contour Maps; 3.2.5.4 Problems of GRID/PCA 3.2.6 GRID/CPCA3.2.6.1 Block Unscaled Weights; 3.2.6.2 CPCA; 3.2.6.3 Identification of Important Variable Blocks for Selectivity; 3.2.6.4 Contour Plots; 3.3 Applications; 3.3.1 DNA Minor Groove Binding - Compare AAA and GGG Double Helix; 3.3.2 Dihydrofolate Reductase; 3.3.3 Cyclooxygenase; 3.3.4 Penicillin Acylase; 3.3.5 Serine Proteases; 3.3.5.1 S1 Pocket; 3.3.5.2 P Pocket; 3.3.5.3 D Pocket; 3.3.6 CYP450; 3.3.7 Target Family Landscapes of Protein Kinases; 3.3.8 Matrix Metalloproteinases (MMPs); 3.3.9 Nitric Oxide Synthases; 3.3.10 PPARs; 3.3.11 Bile Acid Transportation System 3.3.12 Ephrin Ligands and Eph Kinases3.4 Discussion and Conclusion; 4 FLAP: 4-Point Pharmacophore Fingerprints from GRID; 4.1 Introduction; 4.1.1 Pharmacophores and Pharmacophore Fingerprints; 4.1.2 FLAP; 4.2 FLAP Theory; 4.3 Docking; 4.3.1 GLUE: A New Docking Program Based on Pharmacophores; 4.3.2 Case Study; 4.4 Structure Based Virtual Screening (SBVS); 4.5 Ligand Based Virtual Screening (LBVS); 4.6 Protein Similarity; 4.7 TOPP (Triplets of Pharmacophoric Points); 4.8 Conclusions; 5 The Complexity of Molecular Interaction: Molecular Shape Fingerprints by the PathFinder Approach 5.1 Introduction |
Record Nr. | UNINA-9910829869103321 |
Cruciani Gabriele | ||
Hoboken, : Wiley, 2006 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|