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.
Bridging time scales : molecular simulations for the next decade / / P. Nielaba, M. Mareschal, G. Ciccotti (editors)
| Bridging time scales : molecular simulations for the next decade / / P. Nielaba, M. Mareschal, G. Ciccotti (editors) |
| Edizione | [1st ed. 2002.] |
| Pubbl/distr/stampa | Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2002] |
| Descrizione fisica | 1 online resource (497 p.) |
| Disciplina | 539.60113 |
| Collana | Lecture Notes in Physics |
| Soggetto topico |
Chemistry, Physical and theoretical - Computer simulation
Molecular dynamics - Computer simulation Molecules - Computer simulation |
| ISBN | 3-540-45837-9 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Protein Folding -- Sidechain Dynamics and Protein Folding -- Applications of Statistical Mechanics to Biological Systems -- A Coarse Grain Model for Lipid Monolayer and Bilayer Studies -- Polymer Structure and Dynamics -- Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems -- Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space? -- Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces -- Complex and Mesoscopic Fluids -- Effective Interactions for Large-Scale Simulations of Complex Fluids -- Slow Dynamics and Reactivity -- Simulation of Models for the Glass Transition: Is There Progress? -- Lattice Models -- Monte Carlo Methods for Bridging the Timescale Gap -- Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics -- Multiscale Modelling in Materials Science -- Atomistic Simulations of Solid Friction -- Methodological Developments in MD and MC -- Bridging the Time Scale Gap with Transition Path Sampling -- The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics -- Numerical Simulations of Molecular Systems with Long Range Interactions -- Perpectives in ab initio MD -- New Developments in Plane-Wave Based ab initio Calculations -- Time and Length Scales in ab initio Molecular Dynamics -- Quantum Simulations -- A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments -- The Coupled Electronic-Ionic Monte Carlo Simulation Method. |
| Record Nr. | UNINA-9910139808903321 |
| Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2002] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Bridging time scales : molecular simulations for the next decade / / P. Nielaba, M. Mareschal, G. Ciccotti (editors)
| Bridging time scales : molecular simulations for the next decade / / P. Nielaba, M. Mareschal, G. Ciccotti (editors) |
| Edizione | [1st ed. 2002.] |
| Pubbl/distr/stampa | Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2002] |
| Descrizione fisica | 1 online resource (497 p.) |
| Disciplina | 539.60113 |
| Collana | Lecture Notes in Physics |
| Soggetto topico |
Chemistry, Physical and theoretical - Computer simulation
Molecular dynamics - Computer simulation Molecules - Computer simulation |
| ISBN | 3-540-45837-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Protein Folding -- Sidechain Dynamics and Protein Folding -- Applications of Statistical Mechanics to Biological Systems -- A Coarse Grain Model for Lipid Monolayer and Bilayer Studies -- Polymer Structure and Dynamics -- Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems -- Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space? -- Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces -- Complex and Mesoscopic Fluids -- Effective Interactions for Large-Scale Simulations of Complex Fluids -- Slow Dynamics and Reactivity -- Simulation of Models for the Glass Transition: Is There Progress? -- Lattice Models -- Monte Carlo Methods for Bridging the Timescale Gap -- Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics -- Multiscale Modelling in Materials Science -- Atomistic Simulations of Solid Friction -- Methodological Developments in MD and MC -- Bridging the Time Scale Gap with Transition Path Sampling -- The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics -- Numerical Simulations of Molecular Systems with Long Range Interactions -- Perpectives in ab initio MD -- New Developments in Plane-Wave Based ab initio Calculations -- Time and Length Scales in ab initio Molecular Dynamics -- Quantum Simulations -- A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments -- The Coupled Electronic-Ionic Monte Carlo Simulation Method. |
| Record Nr. | UNISA-996466712703316 |
| Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2002] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Bridging time scales : molecular simulations for the next decade / P. Nielaba, M. Mareschal, G. Ciccotti (eds.)
| Bridging time scales : molecular simulations for the next decade / P. Nielaba, M. Mareschal, G. Ciccotti (eds.) |
| Pubbl/distr/stampa | Berlin ; New York : Springer, c2002 |
| Descrizione fisica | xxvi, 500 p. : ill. ; 24 cm |
| Disciplina | 539.60113 |
| Altri autori (Persone) |
Nielaba, Peter
Mareschal, Michel |
| Collana | Lecture notes in physics, 0075-8450 ; 605 |
| Soggetto topico |
Molecules - Computer simulation
Molecular dynamics - Computer simulation Chemistry, Physical and theoretical - Computer simulation |
| ISBN | 3540443177 |
| Classificazione |
LC QC173.39
53.5.42 510.65 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991000736139707536 |
| Berlin ; New York : Springer, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Molecular modeling [[electronic resource] ] : basic principles and applications / / by Hans-Dieter Höltje and Gerd Folkers in collaboration with Thomas Beier, Wolfgang Sippl and Didier Rognan
| Molecular modeling [[electronic resource] ] : basic principles and applications / / by Hans-Dieter Höltje and Gerd Folkers in collaboration with Thomas Beier, Wolfgang Sippl and Didier Rognan |
| Autore | Höltje Hans-Dieter |
| Pubbl/distr/stampa | Weinheim ; ; New York, : VCH, c1997 |
| Descrizione fisica | 1 online resource (209 p.) |
| Disciplina |
542.22011
572/.33/0113 |
| Altri autori (Persone) | FolkersGerd |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Chemical models
Molecules - Computer simulation Molecules - Models |
| Soggetto genere / forma | Electronic books. |
| 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-9910144132803321 |
Höltje Hans-Dieter
|
||
| Weinheim ; ; New York, : VCH, c1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
N-body problems and models [[electronic resource] /] / Donald Greenspan
| N-body problems and models [[electronic resource] /] / Donald Greenspan |
| Autore | Greenspan Donald |
| Pubbl/distr/stampa | Singapore ; ; Hong Kong, : World Scientific, c2004 |
| Descrizione fisica | 1 online resource (193 p.) |
| Disciplina | 530.14/4 |
| Soggetto topico |
Many-body problem - Computer simulation
Many-body problem - Mathematical models Molecules - Computer simulation |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-87704-2
9786611877040 981-256-549-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Preface; Contents; Problem Statement; 1. The 1-Body Problem; 2. N-Body Problems with 2 10000. The Cavity Problem; 5. N(Number of Molecules) > 10000. Crack and Fracture Development; 6. N(Molecules) > 10000. Contact Angle of Adhesion; 7. A Particle Model of Carbon Dioxide Bubbles in Water; 8. A Particle Model a Dodecahedral Rotating Top; 9. A Particle Model of Self Reorganization; 10. Particle Model of a Bouncing Elastic Ball; 11. Particle Model of String Solitons
12. Particle Models of Minimal Surfaces and Saddle SurfacesAppendix I A Generic Program for Kutta's Fourth Order Formulas for Second Order Initial Value Problems; Appendix II Newton's Iteration Formulas for Systems of Algebraic and Transcendental Equations; Appendix III The Leap Frog Formulas; References and Additional Sources; Index |
| Record Nr. | UNINA-9910449869303321 |
|
Greenspan Donald
|
||
| Singapore ; ; Hong Kong, : World Scientific, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
N-body problems and models [[electronic resource] /] / Donald Greenspan
| N-body problems and models [[electronic resource] /] / Donald Greenspan |
| Autore | Greenspan Donald |
| Pubbl/distr/stampa | Singapore ; ; Hong Kong, : World Scientific, c2004 |
| Descrizione fisica | 1 online resource (193 p.) |
| Disciplina | 530.14/4 |
| Soggetto topico |
Many-body problem - Computer simulation
Many-body problem - Mathematical models Molecules - Computer simulation |
| ISBN |
1-281-87704-2
9786611877040 981-256-549-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Preface; Contents; Problem Statement; 1. The 1-Body Problem; 2. N-Body Problems with 2 10000. The Cavity Problem; 5. N(Number of Molecules) > 10000. Crack and Fracture Development; 6. N(Molecules) > 10000. Contact Angle of Adhesion; 7. A Particle Model of Carbon Dioxide Bubbles in Water; 8. A Particle Model a Dodecahedral Rotating Top; 9. A Particle Model of Self Reorganization; 10. Particle Model of a Bouncing Elastic Ball; 11. Particle Model of String Solitons
12. Particle Models of Minimal Surfaces and Saddle SurfacesAppendix I A Generic Program for Kutta's Fourth Order Formulas for Second Order Initial Value Problems; Appendix II Newton's Iteration Formulas for Systems of Algebraic and Transcendental Equations; Appendix III The Leap Frog Formulas; References and Additional Sources; Index |
| Record Nr. | UNINA-9910783220803321 |
|
Greenspan Donald
|
||
| Singapore ; ; Hong Kong, : World Scientific, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
N-body problems and models / / Donald Greenspan
| N-body problems and models / / Donald Greenspan |
| Autore | Greenspan Donald |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Singapore ; ; Hong Kong, : World Scientific, c2004 |
| Descrizione fisica | 1 online resource (193 p.) |
| Disciplina | 530.14/4 |
| Soggetto topico |
Many-body problem - Computer simulation
Many-body problem - Mathematical models Molecules - Computer simulation |
| ISBN |
1-281-87704-2
9786611877040 981-256-549-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Preface; Contents; Problem Statement; 1. The 1-Body Problem; 2. N-Body Problems with 2 10000. The Cavity Problem; 5. N(Number of Molecules) > 10000. Crack and Fracture Development; 6. N(Molecules) > 10000. Contact Angle of Adhesion; 7. A Particle Model of Carbon Dioxide Bubbles in Water; 8. A Particle Model a Dodecahedral Rotating Top; 9. A Particle Model of Self Reorganization; 10. Particle Model of a Bouncing Elastic Ball; 11. Particle Model of String Solitons
12. Particle Models of Minimal Surfaces and Saddle SurfacesAppendix I A Generic Program for Kutta's Fourth Order Formulas for Second Order Initial Value Problems; Appendix II Newton's Iteration Formulas for Systems of Algebraic and Transcendental Equations; Appendix III The Leap Frog Formulas; References and Additional Sources; Index |
| Record Nr. | UNINA-9910813961803321 |
|
Greenspan Donald
|
||
| Singapore ; ; Hong Kong, : World Scientific, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
