Info
- Utilizzare la checkbox di selezione a fianco di ciascun documento per attivare le funzionalità di stampa, invio email, download nei formati disponibili del (i) record.
Computational methods to study the structure and dynamics of biomolecules and biomolecular processes : from bioinformatics to molecular quantum mechanics / / Adam Liwo, editor
| Computational methods to study the structure and dynamics of biomolecules and biomolecular processes : from bioinformatics to molecular quantum mechanics / / Adam Liwo, editor |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Berlin ; ; Heidleberg, : Springer-Verlag, 2014 |
| Descrizione fisica | 1 online resource (809 p.) |
| Disciplina | 572 |
| Altri autori (Persone) | LiwoAdam |
| Collana | Springer series in bio-/neuroinformatics |
| Soggetto topico |
Biomolecules - Structure - Computer simulation
Molecular dynamics - Computer simulation |
| ISBN | 3-642-28554-6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Molecular simulations: methodology -- Molecular simulations: applications -- Use of structural database or experimental information in modeling protein structure and dynamics -- Applications of molecular quantum mechanics. |
| Record Nr. | UNINA-9910299718503321 |
| Berlin ; ; Heidleberg, : Springer-Verlag, 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular modeling : basic principles and applications / / Hans-Dieter Höltje and Gerd Folkers
| Molecular modeling : basic principles and applications / / Hans-Dieter Höltje and Gerd Folkers |
| Autore | Höltje Hans-Dieter |
| Pubbl/distr/stampa | Weinheim, Germany ; ; New York, New York : , : John Wiley & Sons, , [1997] |
| Descrizione fisica | 1 online resource (209 p.) |
| Disciplina | 572/.33/0113 |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Molecules - Models - Computer simulation
Ligand binding (Biochemistry) - Computer simulation Biomolecules - Structure - Computer simulation Drugs - Design - Computer simulation |
| ISBN |
1-281-75846-9
9786611758462 3-527-61477-X 3-527-61476-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Molecular Modeling; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 Modern History of Molecular Modeling; 1.2 Do Today's Molecular Modeling Methods Illustrate only the Lukretian World?; 1.3 What are Models Used for?; 1.4 Molecular Modeling Uses All FourTypes for Model Building; 1.5 The Final Step is Design; 1.6 The Scope of the Book; 2 Small Molecules; 2.1 Generation of 3D Coordinates; 2.1.1 Crystal Data; 2.1.2 Fragment Libraries; 2.1.3 Sketch Approach; 2.2 Computational Tools for Geometry Optimization; 2.2.1 Force Fields; 2.2.2 Geometry Optimization
2.2.3 Energy-Minimizing Procedures2.2.3.1 Steepest Descent Minimizer; 2.2.3.2 Conjugate Gradient Method; 2.2.3.3 Newton-Raphson Minimizer; 2.2.4 Use of Charges, Solvation Effects; 2.2.5 Quantum Mechanical Methods; 2.2.5.1 Ab initio Methods; 2.2.5.2 Semiempirical Molecular Orbital Methods; 2.3 Conformational Analysis; 2.3.1 Conformational Analysis Using Systematic Search Procedures; 2.3.2 Conformational Analysis Using Monte Carlo Methods; 2.3.3 Conformational Analysis Using Molecular Dynamics; 2.4 Determination of Molecular Interaction Potentials 2.4.1 Molecular Electrostatic Potentials (MEPs)2.4.1.1 Methods for Calculating Atomic Point Charges; 2.4.1.2 Methods for Generating MEPs; 2.4.2 Molecular Interaction Fields; 2.4.2.1 Calculation of GRID Fields; 2.4.2.2 How GRID Fields can be Exploited; 2.4.2.3 Use of Chemometrics:The CoMFA Method; 2.4.3 Hydrophobic Interactions; 2.4.3.1 Log P as a Measure of Lipophilicity; 2.4.3.2 The Hydropathic Field; 2.4.3.3 Display of Properties on a Molecular Surface; 2.5 Pharmacophore Identification; 2.5.1 Molecules to be Matched; 2.5.2 Atom-by-Atom Superposition; 2.5.3 Superposition of Molecular Fields 2.6 The Use of Data Bants2.6.1 Conversion of 2D Structural Data into 3D Form; 2.6.2 3D Searching; 3 Example for Small Molecule Modeling: Serotonin Receptor Ligands; 3.1 Definition of the Serotoninergic Pharmacophore; 3.2 The Molecular Interaction Field; 3.3 Construction of a 5-HT 2a Receptor Binding Site Model; 3.4 Calculation of Interaction Energies; 3.5 Validation of the Model; 4 Introduction to Protein Modeling; 4.1 Where and How to get Information on Proteins; 4.2 Terminology and Principles of Protein Structure; 4.2.1 Conformational Properties of Proteins 4.2.2 Types of Secondary Structural Elements4.2.2.1 The α-Helix; 4.2.2.2 The β-Sheet; 4.2.2.3 Turns; 4.2.3 Homologous Proteins; 4.3 Knowledge-Based Protein Modeling; 4.3.1 Procedures for Sequence Alignments; 4.3.2 Determination and Generation of Structurally Conserved Regions (SCRs); 4.3.3 Construction of Structurally Variable Regions (SVRs); 4.3.4 Side Chain Modeling; 4.3.5 Distance Geometry Approach; 4.3.6 Secondary Structure Prediction; 4.3.7 Energy-Based Modeling Methods; 4.4 Optimization Procedures - Model Refinement - Molecular Dynamics; 4.4.1 Force Fields for Protein Modeling 4.4.2 Geometry Optimization |
| Record Nr. | UNISA-996218390603316 |
Höltje Hans-Dieter
|
||
| Weinheim, Germany ; ; New York, New York : , : John Wiley & Sons, , [1997] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Molecular modeling : basic principles and applications / / Hans-Dieter Höltje and Gerd Folkers
| Molecular modeling : basic principles and applications / / Hans-Dieter Höltje and Gerd Folkers |
| Autore | Höltje Hans-Dieter |
| Pubbl/distr/stampa | Weinheim, Germany ; ; New York, New York : , : John Wiley & Sons, , [1997] |
| Descrizione fisica | 1 online resource (209 p.) |
| Disciplina | 572/.33/0113 |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Molecules - Models - Computer simulation
Ligand binding (Biochemistry) - Computer simulation Biomolecules - Structure - Computer simulation Drugs - Design - Computer simulation |
| ISBN |
1-281-75846-9
9786611758462 3-527-61477-X 3-527-61476-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Molecular Modeling; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 Modern History of Molecular Modeling; 1.2 Do Today's Molecular Modeling Methods Illustrate only the Lukretian World?; 1.3 What are Models Used for?; 1.4 Molecular Modeling Uses All FourTypes for Model Building; 1.5 The Final Step is Design; 1.6 The Scope of the Book; 2 Small Molecules; 2.1 Generation of 3D Coordinates; 2.1.1 Crystal Data; 2.1.2 Fragment Libraries; 2.1.3 Sketch Approach; 2.2 Computational Tools for Geometry Optimization; 2.2.1 Force Fields; 2.2.2 Geometry Optimization
2.2.3 Energy-Minimizing Procedures2.2.3.1 Steepest Descent Minimizer; 2.2.3.2 Conjugate Gradient Method; 2.2.3.3 Newton-Raphson Minimizer; 2.2.4 Use of Charges, Solvation Effects; 2.2.5 Quantum Mechanical Methods; 2.2.5.1 Ab initio Methods; 2.2.5.2 Semiempirical Molecular Orbital Methods; 2.3 Conformational Analysis; 2.3.1 Conformational Analysis Using Systematic Search Procedures; 2.3.2 Conformational Analysis Using Monte Carlo Methods; 2.3.3 Conformational Analysis Using Molecular Dynamics; 2.4 Determination of Molecular Interaction Potentials 2.4.1 Molecular Electrostatic Potentials (MEPs)2.4.1.1 Methods for Calculating Atomic Point Charges; 2.4.1.2 Methods for Generating MEPs; 2.4.2 Molecular Interaction Fields; 2.4.2.1 Calculation of GRID Fields; 2.4.2.2 How GRID Fields can be Exploited; 2.4.2.3 Use of Chemometrics:The CoMFA Method; 2.4.3 Hydrophobic Interactions; 2.4.3.1 Log P as a Measure of Lipophilicity; 2.4.3.2 The Hydropathic Field; 2.4.3.3 Display of Properties on a Molecular Surface; 2.5 Pharmacophore Identification; 2.5.1 Molecules to be Matched; 2.5.2 Atom-by-Atom Superposition; 2.5.3 Superposition of Molecular Fields 2.6 The Use of Data Bants2.6.1 Conversion of 2D Structural Data into 3D Form; 2.6.2 3D Searching; 3 Example for Small Molecule Modeling: Serotonin Receptor Ligands; 3.1 Definition of the Serotoninergic Pharmacophore; 3.2 The Molecular Interaction Field; 3.3 Construction of a 5-HT 2a Receptor Binding Site Model; 3.4 Calculation of Interaction Energies; 3.5 Validation of the Model; 4 Introduction to Protein Modeling; 4.1 Where and How to get Information on Proteins; 4.2 Terminology and Principles of Protein Structure; 4.2.1 Conformational Properties of Proteins 4.2.2 Types of Secondary Structural Elements4.2.2.1 The α-Helix; 4.2.2.2 The β-Sheet; 4.2.2.3 Turns; 4.2.3 Homologous Proteins; 4.3 Knowledge-Based Protein Modeling; 4.3.1 Procedures for Sequence Alignments; 4.3.2 Determination and Generation of Structurally Conserved Regions (SCRs); 4.3.3 Construction of Structurally Variable Regions (SVRs); 4.3.4 Side Chain Modeling; 4.3.5 Distance Geometry Approach; 4.3.6 Secondary Structure Prediction; 4.3.7 Energy-Based Modeling Methods; 4.4 Optimization Procedures - Model Refinement - Molecular Dynamics; 4.4.1 Force Fields for Protein Modeling 4.4.2 Geometry Optimization |
| Record Nr. | UNINA-9910829906903321 |
|
Höltje Hans-Dieter
|
||
| Weinheim, Germany ; ; New York, New York : , : John Wiley & Sons, , [1997] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
