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Practical Aspects of Computational Chemistry III / / edited by Jerzy Leszczynski, Manoj K. Shukla
| Practical Aspects of Computational Chemistry III / / edited by Jerzy Leszczynski, Manoj K. Shukla |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | New York, NY : , : Springer US : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (440 p.) |
| Disciplina |
530.1
54 541.2 542.85 |
| Soggetto topico |
Chemistry, Physical and theoretical
Mathematical physics Nanotechnology Bioinformatics Computational biology Theoretical and Computational Chemistry Theoretical, Mathematical and Computational Physics Computer Appl. in Life Sciences |
| ISBN | 1-4899-7445-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations - Ph. Sonnet and D. Riedel -- Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles - Volodymyr Ivashchenko, Stan Veprek, Patrice Turchi, Jerzy Leszczynski -- Investigating Complex Surface Phenomena using Density Functional Theory - Raghani Pushpa -- Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1 – 20 - Pham Vu Nhat, Jerzy Leszczynski, and Minh Tho Nguyen -- Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8 ,T10, T12–POSS) Cages with Atomic and Ionic Lithium Species - Habib U. Rehman and Steven R. Gwaltney -- Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length - Frank Hagelberg, Jianhua Wu, Anahita Ayasoufi, Jerzy Leszczynski -- Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset - Alexander Golbraikh, Denis Fourches, Alexander Sedykh, Eugene Muratov, Inta Liepina, Alexander Tropsha -- A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications - H.C. Georg, T. S. Fernandes, S. Canuto, N.Takenaka, Y.Kitamura, and M. Nagaoka -- A Physics Based Hydrologic Modeling Approach to Simulate Non-point Source Pollution for the Purposes of Calculating TMDLs and Designing Abatement Measures - Nawa Raj Pradhan, Charles W. Downer, Billy E. Johnson -- Advances in In Silico Research on Nerve Agents - Devashis Majumdar, Szczepan Roszak, Jing Wang, Tandabany C. Dinadayalane, Bakhtiyor Rasulev, Henry Pinto and Jerzy Leszczynski -- Valence Anions of DNA-Related Systems in the Gas Phase. Computational and Anion Photoelectron spectroscopy Studies - Piotr Storoniak, Haopeng Wang, Yeon Jae Ko, Xiang Li, Sarah T. Stokes, Soren Eustis, Kit H. Bowen, and Janusz Rak -- Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes - Jing Wang, Jiande Gu and Jerzy Leszczynski. |
| Record Nr. | UNINA-9910298463003321 |
| New York, NY : , : Springer US : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Practical Chemoinformatics [[electronic resource] /] / by Muthukumarasamy Karthikeyan, Renu Vyas
| Practical Chemoinformatics [[electronic resource] /] / by Muthukumarasamy Karthikeyan, Renu Vyas |
| Autore | Karthikeyan Muthukumarasamy |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | New Delhi : , : Springer India : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (XXI, 533 p. 621 illus.) |
| Disciplina | 542.85 |
| Soggetto topico |
Chemoinformatics
Chemistry, Physical and theoretical Communication in chemistry Computer Applications in Chemistry Theoretical and Computational Chemistry Documentation and Information in Chemistry |
| ISBN | 81-322-1780-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Open Source Tools, Techniques and Data in Chemoinformatics -- Chemoinformatics Approach for the Design and Screening of focused virtual libraries -- Machine Learning Methods in Chemoinformatics for Drug Discovery -- Docking and pharmacophore modeling for virtual screening -- Active site directed pose prediction programs for efficient filtering of molecules -- Representation, fingerprinting and modeling of chemical reactions -- Predictive methods for Organic Spectral data Simulation -- Chemical Text mining for Lead Discovery -- Integration of Automated Work flow in Chemoinformatics for drug discovery -- Cloud computing Infrastructure development for Chemoinformatics. |
| Record Nr. | UNINA-9910298461103321 |
Karthikeyan Muthukumarasamy
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| New Delhi : , : Springer India : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Progress in the Chemistry of Organic Natural Products 110 : Cheminformatics in Natural Product Research / / edited by A. Douglas Kinghorn, Heinz Falk, Simon Gibbons, Jun'ichi Kobayashi, Yoshinori Asakawa, Ji-Kai Liu
| Progress in the Chemistry of Organic Natural Products 110 : Cheminformatics in Natural Product Research / / edited by A. Douglas Kinghorn, Heinz Falk, Simon Gibbons, Jun'ichi Kobayashi, Yoshinori Asakawa, Ji-Kai Liu |
| Edizione | [1st ed. 2019.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2019 |
| Descrizione fisica | 1 online resource (274 pages) |
| Disciplina | 542.85 |
| Collana | Progress in the Chemistry of Organic Natural Products |
| Soggetto topico |
Chemistry, Organic
Pharmaceutical chemistry Medicinal chemistry Organic Chemistry Pharmaceutics Medicinal Chemistry |
| ISBN | 3-030-14632-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Resources for chemical, biological, and structural data on natural product -- The pharmacophore concept and its applications in computer-aided drug design -- Chemical space of natural products -- Cheminformatics analysis for natural product fragments -- A toolbox for the identification of modes of action of natural products -- A SWOT analysis of Cheminformatics in natural product research -- Open access prediction tools for natural products. Case study: hERG blockers. |
| Record Nr. | UNINA-9910733735103321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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q-RASAR [[electronic resource] ] : A Path to Predictive Cheminformatics / / by Kunal Roy, Arkaprava Banerjee
| q-RASAR [[electronic resource] ] : A Path to Predictive Cheminformatics / / by Kunal Roy, Arkaprava Banerjee |
| Autore | Roy Kunal |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (99 pages) |
| Disciplina | 542.85 |
| Altri autori (Persone) | BanerjeeArkaprava |
| Collana | SpringerBriefs in Molecular Science |
| Soggetto topico |
Chemistry - Data processing
Quantum physics Computer simulation Molecules - Models Computational Chemistry Quantum Simulations Molecular Modelling |
| ISBN | 3-031-52057-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chemical Information and Molecular Similarity -- Read-across and Quantitative Structure-activity Relationships (QSAR) for Making Predictions and Data Gap-Filling -- Quantitative Read-Across (q-RA) and Quantitative Read-Across Structure-Activity Relationships (q-RASAR) – Genesis and Model Development -- Tools, Applications, and Case Studies (q-RA and q-RASAR) -- Future Prospects. |
| Record Nr. | UNINA-9910806198703321 |
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Roy Kunal
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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QSPR/QSAR Analysis Using SMILES and Quasi-SMILES / / edited by Alla P. Toropova, Andrey A. Toropov
| QSPR/QSAR Analysis Using SMILES and Quasi-SMILES / / edited by Alla P. Toropova, Andrey A. Toropov |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (470 pages) |
| Disciplina | 542.85 |
| Collana | Challenges and Advances in Computational Chemistry and Physics |
| Soggetto topico |
Chemistry—Data processing
Quantum physics Computer simulation Chemistry, Physical and theoretical Model theory Computational Chemistry Quantum Simulations Theoretical Chemistry Model Theory |
| ISBN | 3-031-28401-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part I - Theoretical conceptions -- Fundamentals of mathematical modeling of chemicals through QSPR/QSAR -- Molecular descriptors in QSPR/QSAR modeling -- Application of SMILES to cheminformatics and generation of optimum SMILES descriptors using CORAL software -- Part II - SMILES based descriptors -- All SMILES Variational Autoencoder for Molecular Property Prediction and Optimization -- SMILES based bioactivity descriptors to model the anti-Dengue virus activity: A case study -- Part III - SMILES for QSPR/QSAR with optimal descriptors -- QSPR models for prediction of redox potentials using optimal descriptors -- Building up QSPR for polymers endpoints by using SMILES-based optimal descriptors -- Part IV - Quasi-SMILES for QSPR/QSAR -- Quasi-SMILES based QSPR/QSAR modeling -- Quasi-SMILES Based Mathematical Model for the Prediction of Percolation Threshold for Conductive Polymer Composites -- On the possibility to build up the QSAR model of different kinds of inhibitory activity for a large list of Human Intestinal Transporter using quasi-SMILES -- Quasi-SMILES as a tool for peptide QSAR modelling -- Part V - SMILES and quasi-SMILES for QSPR/QSAR -- SMILES and quasi-SMILES descriptors in QSAR/QSPR modeling of diverse materials properties in safety and environment application -- SMILES and quasi-SMILES in QSAR Modeling for Prediction of Physicochemical and Biochemical Properties -- Part VI - Possible ways of nano-QSPR/nano-QSAR evolution -- The CORAL software as a tool to develop models for nanomaterials’ endpoints -- Employing Quasi-SMILES notation in development of nano-QSPR models for nanofluids -- Part VII - Possible ways of QSPR/QSAR evolution in the future -- On complementary approaches of assessing the predictive potential of QSPR/QSAR-models -- CORAL: Predictions of Quality of Rice based on Retention index using a combination of Correlation intensity index and Consensus modelling. |
| Record Nr. | UNINA-9910731465303321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci
| Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (432 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) |
BaroneVincenzo
BenciniAlessandro <1951-> FantucciPiercarlo |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Quantum chemistry Electronic structure |
| Soggetto genere / forma | Electronic books. |
| ISBN | 981-277-816-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; Preface ; Theoretical Study of the Transition-Metal Silonyl Complexes M-SiO and M-(SiO)2: M = Cu Ag or Au ; 1 Introduction ; 2 Results and Discussion ; 3 Concluding Remarks ; References
Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References Theoretical Exploration of Single and Multi State Femtosecond Nuclear Dynamics of Small Metallic Clusters Using the DF Method 1 Introduction ; 2 Computational ; 3 Results and Discussion of Dynamics of Li+9 Cluster ; 4 Multi State Dynamics of Ag4- /Ag4/Ag4+ ; 5 Conclusion ; References Applications of Density Functional Theory in Solid State Chemistry 1 Introduction ; 2 Spin States in Bimetallic Clusters: Effects on Structure and Energetics ; 3 Electronic Structure Magnetic Ordering in BEDT-TTF Charge Transfer Salts ; 3.1 Isolated Molecules ; 3.2 Periodic Systems 4 Peroxy Species: Environmental and Electron Correlation Effects 4.1 Crystalline Ionic Peroxide Materials ; 4.2 Peroxy Species in Bulk Zeolites and Related Materials ; 5. Conclusion ; 6 Acknowledgements ; References A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory |
| Record Nr. | UNINA-9910458172603321 |
| Singapore ; ; River Edge, N.J., : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci
| Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (432 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) |
BaroneVincenzo
BenciniAlessandro <1951-> FantucciPiercarlo |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Quantum chemistry Electronic structure |
| ISBN | 981-277-816-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; Preface ; Theoretical Study of the Transition-Metal Silonyl Complexes M-SiO and M-(SiO)2: M = Cu Ag or Au ; 1 Introduction ; 2 Results and Discussion ; 3 Concluding Remarks ; References
Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References Theoretical Exploration of Single and Multi State Femtosecond Nuclear Dynamics of Small Metallic Clusters Using the DF Method 1 Introduction ; 2 Computational ; 3 Results and Discussion of Dynamics of Li+9 Cluster ; 4 Multi State Dynamics of Ag4- /Ag4/Ag4+ ; 5 Conclusion ; References Applications of Density Functional Theory in Solid State Chemistry 1 Introduction ; 2 Spin States in Bimetallic Clusters: Effects on Structure and Energetics ; 3 Electronic Structure Magnetic Ordering in BEDT-TTF Charge Transfer Salts ; 3.1 Isolated Molecules ; 3.2 Periodic Systems 4 Peroxy Species: Environmental and Electron Correlation Effects 4.1 Crystalline Ionic Peroxide Materials ; 4.2 Peroxy Species in Bulk Zeolites and Related Materials ; 5. Conclusion ; 6 Acknowledgements ; References A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory |
| Record Nr. | UNINA-9910784783603321 |
| Singapore ; ; River Edge, N.J., : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in density functional methods . Part III / / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci
| Recent advances in density functional methods . Part III / / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (432 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) |
BaroneVincenzo
BenciniAlessandro <1951-> FantucciPiercarlo |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Quantum chemistry Electronic structure |
| ISBN | 981-277-816-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; Preface ; Theoretical Study of the Transition-Metal Silonyl Complexes M-SiO and M-(SiO)2: M = Cu Ag or Au ; 1 Introduction ; 2 Results and Discussion ; 3 Concluding Remarks ; References
Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References Theoretical Exploration of Single and Multi State Femtosecond Nuclear Dynamics of Small Metallic Clusters Using the DF Method 1 Introduction ; 2 Computational ; 3 Results and Discussion of Dynamics of Li+9 Cluster ; 4 Multi State Dynamics of Ag4- /Ag4/Ag4+ ; 5 Conclusion ; References Applications of Density Functional Theory in Solid State Chemistry 1 Introduction ; 2 Spin States in Bimetallic Clusters: Effects on Structure and Energetics ; 3 Electronic Structure Magnetic Ordering in BEDT-TTF Charge Transfer Salts ; 3.1 Isolated Molecules ; 3.2 Periodic Systems 4 Peroxy Species: Environmental and Electron Correlation Effects 4.1 Crystalline Ionic Peroxide Materials ; 4.2 Peroxy Species in Bulk Zeolites and Related Materials ; 5. Conclusion ; 6 Acknowledgements ; References A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory |
| Record Nr. | UNINA-9910815159703321 |
| Singapore ; ; River Edge, N.J., : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari |
| Autore | Boyd Donald B. |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2001] |
| Descrizione fisica | 1 online resource (431 p.) |
| Disciplina | 542.85 |
| Collana | Reviews in computational chmistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Research |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-36631-1
9786610366316 0-470-35124-1 0-471-45881-3 0-471-22441-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 17; Preface; Contents; Contributors; Contributors to Previous Volumes*; 1. Small Molecule Docking and Scoring; Introduction; Algorithms for Molecular Docking; The Docking Problem; Placing Fragments and Rigid Molecules; Flexible Ligand Docking; Handling Protein Flexibility; Docking of Combinatorial Libraries; Scoring; Shape and Chemical Complementary Scores; Force Field Scoring; Empirical Scoring Functions; Knowledge-Based Scoring Functions; Comparing Scoring Functions in Docking Experiments: Consensus Scoring
From Molecular Docking to Virtual ScreeningProtein Data Preparation; Ligand Database Preparation; Docking Calculation; Postprocessing; Applications; Docking as a Virtual Screening Tool; Docking as a Ligand Design Tool; Concluding Remarks; Acknowledgments; References; 2. Protein-Protein Docking; Introduction; Why This Topic?; Protein-Protein Binding Data; Challenges for Computational Docking Studies; Computational Approaches to the Docking Problem; Docking = Sampling + Scoring; Rigid-Body Docking; Flexible Docking; Example; Estimating the Extent of Conformational Change upon Binding Rigid-Body DockingFlexible Docking with Side-Chain Flexibility; Flexible Docking with Full Flexibility; Future Directions; Conclusions; References; 3. Spin-Orbit Coupling in Molecules; What It Is All About; The Fourth Electronic Degree of Freedom; The Stern-Gerlach Experiment; Zeeman Spectroscopy; Spin Is a Quantum Effect; Angular Momenta; Orbital Angular Momentum; General Angular Momenta; Spin Angular Momentum; Spin-Orbit Hamiltonians; Full One- and Two-Electron Spin-Orbit Operators; Valence-Only Spin-Orbit Hamiltonians; Effective One-Electron Spin-Orbit Hamiltonians; Symmetry Transformation Properties of the Wave FunctionTransformation Properties of the Hamiltonian; Matrix Elements; Examples; Summary; Computational Aspects; General Considerations; Evaluation of Spin-Orbit Integrals; Perturbational Approaches to Spin-Orbit Coupling; Variational Procedures; Comparison of Fine-Structure Splittings with Experiment; First-Order Spin-Orbit Splitting; Second-Order Spin-Orbit Splitting; Spin-Forbidden Transitions; Radiative Transitions; Nonradiative Transitions; Summary and Outlook; Acknowledgments; References; 4. Cellular Automata Models of Aqueous Solution Systems IntroductionCellular Automata; Historical Background; The General Structure; Cell Movement; Movement (Transition) Rules; Collection of Data; Aqueous Solution Systems; Water as a System; The Molecular Model; Significance of the Rules; Studies of Water and Solution Phenomena; A Cellular Automata Model of Water; The Hydrophobic Effect; Solute Dissolution; Aqueous Diffusion; Immiscible Liquids and Partitioning; Micelle Formation; Membrane Permeability; Acid Dissociation; Percolation; Solution Kinetic Models; First-Order Kinetics; Kinetic and Thermodynamic Reaction Control; Excited-State Kinetics Second-Order Kinetics |
| Record Nr. | UNINA-9910143176403321 |
|
Boyd Donald B.
|
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| New York, NY : , : John Wiley & Sons, Inc., , [2001] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari |
| Autore | Boyd Donald B. |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2001] |
| Descrizione fisica | 1 online resource (431 p.) |
| Disciplina | 542.85 |
| Collana | Reviews in computational chmistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Research |
| ISBN |
1-280-36631-1
9786610366316 0-470-35124-1 0-471-45881-3 0-471-22441-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 17; Preface; Contents; Contributors; Contributors to Previous Volumes*; 1. Small Molecule Docking and Scoring; Introduction; Algorithms for Molecular Docking; The Docking Problem; Placing Fragments and Rigid Molecules; Flexible Ligand Docking; Handling Protein Flexibility; Docking of Combinatorial Libraries; Scoring; Shape and Chemical Complementary Scores; Force Field Scoring; Empirical Scoring Functions; Knowledge-Based Scoring Functions; Comparing Scoring Functions in Docking Experiments: Consensus Scoring
From Molecular Docking to Virtual ScreeningProtein Data Preparation; Ligand Database Preparation; Docking Calculation; Postprocessing; Applications; Docking as a Virtual Screening Tool; Docking as a Ligand Design Tool; Concluding Remarks; Acknowledgments; References; 2. Protein-Protein Docking; Introduction; Why This Topic?; Protein-Protein Binding Data; Challenges for Computational Docking Studies; Computational Approaches to the Docking Problem; Docking = Sampling + Scoring; Rigid-Body Docking; Flexible Docking; Example; Estimating the Extent of Conformational Change upon Binding Rigid-Body DockingFlexible Docking with Side-Chain Flexibility; Flexible Docking with Full Flexibility; Future Directions; Conclusions; References; 3. Spin-Orbit Coupling in Molecules; What It Is All About; The Fourth Electronic Degree of Freedom; The Stern-Gerlach Experiment; Zeeman Spectroscopy; Spin Is a Quantum Effect; Angular Momenta; Orbital Angular Momentum; General Angular Momenta; Spin Angular Momentum; Spin-Orbit Hamiltonians; Full One- and Two-Electron Spin-Orbit Operators; Valence-Only Spin-Orbit Hamiltonians; Effective One-Electron Spin-Orbit Hamiltonians; Symmetry Transformation Properties of the Wave FunctionTransformation Properties of the Hamiltonian; Matrix Elements; Examples; Summary; Computational Aspects; General Considerations; Evaluation of Spin-Orbit Integrals; Perturbational Approaches to Spin-Orbit Coupling; Variational Procedures; Comparison of Fine-Structure Splittings with Experiment; First-Order Spin-Orbit Splitting; Second-Order Spin-Orbit Splitting; Spin-Forbidden Transitions; Radiative Transitions; Nonradiative Transitions; Summary and Outlook; Acknowledgments; References; 4. Cellular Automata Models of Aqueous Solution Systems IntroductionCellular Automata; Historical Background; The General Structure; Cell Movement; Movement (Transition) Rules; Collection of Data; Aqueous Solution Systems; Water as a System; The Molecular Model; Significance of the Rules; Studies of Water and Solution Phenomena; A Cellular Automata Model of Water; The Hydrophobic Effect; Solute Dissolution; Aqueous Diffusion; Immiscible Liquids and Partitioning; Micelle Formation; Membrane Permeability; Acid Dissociation; Percolation; Solution Kinetic Models; First-Order Kinetics; Kinetic and Thermodynamic Reaction Control; Excited-State Kinetics Second-Order Kinetics |
| Record Nr. | UNINA-9910830567103321 |
|
Boyd Donald B.
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| New York, NY : , : John Wiley & Sons, Inc., , [2001] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
