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Computer-aided modeling of reactive systems [[electronic resource] /] / Warren E. Stewart, Michael Caracotsios
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
Opac: Controlla la disponibilità qui
Computer-aided modeling of reactive systems [[electronic resource] /] / Warren E. Stewart, Michael Caracotsios
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
Opac: Controlla la disponibilità qui
Documentation and applications of the reactive geochemical transport model RATEQ [[electronic resource] ] : draft report for comment / / prepared by G.P. Curtis
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
Opac: Controlla la disponibilità qui
Molecular Interaction Fields [[electronic resource] ] : Applications in Drug Discovery and ADME Prediction
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
Opac: Controlla la disponibilità qui
Molecular Interaction Fields [[electronic resource] ] : Applications in Drug Discovery and ADME Prediction
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
Opac: Controlla la disponibilità qui