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Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 |
| Descrizione fisica | 1 online resource (259 pages) |
| Disciplina | 542.85 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Cheminformatics
Chemistry - Data processing |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-62593-9
1-119-62594-7 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910554830403321 |
| Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 |
| Descrizione fisica | 1 online resource (259 pages) |
| Disciplina | 542.85 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-62593-9
1-119-62594-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Front Matter -- Non-Deterministic Global Structure Optimization: An Introductory Tutorial / Bernd Hartke -- Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems / Sharma SRKC Yamijala, Ma Beľn Oviedo, Bryan M Wong -- Advances in the Molecular Simulation of Microphase Formers / Patrick Charbonneau, Kai Zhang -- MOLECULAR SIMULATIONS OF DEEP EUTECTIC SOLVENTS: A PERSPECTIVE ON STRUCTURE, DYNAMICS, AND PHYSICAL PROPERTIES / Shalini J Rukmani, Brian W Doherty, Orlando Acevedo, Coray M Colina -- Index |
| Record Nr. | UNINA-9910830354203321 |
| Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2019 |
| Descrizione fisica | 1 online resource (367 pages) |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-51806-7
1-119-51807-5 1-119-51805-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910555185703321 |
| Hoboken, New Jersey : , : Wiley, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2019 |
| Descrizione fisica | 1 online resource (367 pages) |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-51806-7
1-119-51807-5 1-119-51805-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830123703321 |
| Hoboken, New Jersey : , : Wiley, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 30. / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 30. / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2017 |
| Descrizione fisica | 1 online resource (406 pages) : color illustrations, graphs |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-35604-0
1-119-35605-9 1-119-35600-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910270928703321 |
| Hoboken, New Jersey : , : Wiley, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 30. / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 30. / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2017 |
| Descrizione fisica | 1 online resource (406 pages) : color illustrations, graphs |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-35604-0
1-119-35605-9 1-119-35600-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910809611903321 |
| Hoboken, New Jersey : , : Wiley, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2016 |
| Descrizione fisica | 1 online resource (607 p.) |
| Disciplina | 542/.8 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-15756-0
1-119-15755-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Title Page; Table of Contents; CONTRIBUTORS; PREFACE; CONTRIBUTORS TO PREVIOUS VOLUMES; 1 NONCOVALENT INTERACTIONS IN DENSITY FUNCTIONAL THEORY; INTRODUCTION; THEORY BACKGROUND; NONCOVALENT INTERACTIONS IN DFT; PERFORMANCE OF DENSITY FUNCTIONALS FOR NONCOVALENT INTERACTIONS; NONCOVALENT INTERACTIONS IN PERSPECTIVE; ACKNOWLEDGMENTS; REFERENCES; 2 LONG-RANGE INTERPARTICLE INTERACTIONS; INTRODUCTION; THE INTERACTION ENERGY AT LONG RANGE; MOLECULAR QED THEORY; ELECTROSTATIC INTERACTION IN MULTIPOLAR QED; ENERGY TRANSFER; MEDIATION OF RET BY A THIRD BODY
DISPERSION POTENTIAL BETWEEN A PAIR OF ATOMS OR MOLECULESTRIPLE-DIPOLE DISPERSION POTENTIAL; DISPERSION FORCE INDUCED BY EXTERNAL RADIATION; MACROSCOPIC QED; SUMMARY; REFERENCES; 3 EFFICIENT TRANSITION STATE MODELING USING MOLECULAR MECHANICS FORCE FIELDS FOR THE EVERYDAY CHEMIST; INTRODUCTION; MOLECULAR MECHANICS AND TRANSITION STATE BASICS; GROUND STATE FORCE FIELD TECHNIQUES; TSFF TECHNIQUES; CONCLUSION AND PROSPECTS; REFERENCES; 4 MACHINE LEARNING IN MATERIALS SCIENCE; INTRODUCTION; SUPERVISED LEARNING; UNSUPERVISED LEARNING; SELECTED MATERIALS SCIENCE APPLICATIONS; ADDITIONAL RESOURCES SUMMARYACKNOWLEDGMENTS; REFERENCES; 5 DISCOVERING NEW MATERIALS VIA A PRIORI CRYSTAL STRUCTURE PREDICTION; INTRODUCTION AND SCOPE; CRYSTAL LATTICES AND POTENTIAL ENERGY SURFACES; CALCULATING ENERGIES AND OPTIMIZING GEOMETRIES; METHODS TO PREDICT CRYSTAL STRUCTURES; THE NITTY-GRITTY ASPECTS OF EVOLUTIONARY ALGORITHMS; PRACTICAL ASPECTS OF CARRYING OUT AN EVOLUTIONARY STRUCTURE SEARCH; CRYSTAL STRUCTURE PREDICTION AT EXTREME PRESSURES; NOTE IN PROOF; CONCLUSIONS; ACKNOWLEDGMENTS; REFERENCES; 6 INTRODUCTION TO MAXIMALLY LOCALIZED WANNIER FUNCTIONS; INTRODUCTION; THEORY; APPLICATIONS HINTS ABOUT MLWFs NUMERICAL COMPUTATIONREFERENCES; 7 METHODS FOR A RAPID AND AUTOMATED DESCRIPTION OF PROTEINS; INTRODUCTION; PROTEIN STRUCTURE DESCRIPTION METHODS BASED ON FRENET COORDINATES AND/OR COARSE GRAINING; THE AUTOMATED PROTEIN STRUCTURE ANALYSIS (APSA); THE CURVATURE-TORSION DESCRIPTION FOR IDEALIZED SECONDARY STRUCTURES; IDENTIFICATION OF HELICES, STRANDS, AND COILS; A CLOSER LOOK AT HELICES: DISTINCTION BETWEEN α- AND 310-HELICES; ANALYSIS OF TURNS; INTRODUCTION OF A STRUCTURAL ALPHABET; DESCRIPTION OF PROTEIN SIMILARITY; DESCRIPTION OF PROTEIN FOLDING; CONCLUDING REMARKS ACKNOWLEDGMENTSREFERENCES; INDEX; End User License Agreement |
| Record Nr. | UNINA-9910136542403321 |
| Hoboken, New Jersey : , : Wiley, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2016 |
| Descrizione fisica | 1 online resource (607 p.) |
| Disciplina | 542/.8 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-15756-0
1-119-15755-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Title Page; Table of Contents; CONTRIBUTORS; PREFACE; CONTRIBUTORS TO PREVIOUS VOLUMES; 1 NONCOVALENT INTERACTIONS IN DENSITY FUNCTIONAL THEORY; INTRODUCTION; THEORY BACKGROUND; NONCOVALENT INTERACTIONS IN DFT; PERFORMANCE OF DENSITY FUNCTIONALS FOR NONCOVALENT INTERACTIONS; NONCOVALENT INTERACTIONS IN PERSPECTIVE; ACKNOWLEDGMENTS; REFERENCES; 2 LONG-RANGE INTERPARTICLE INTERACTIONS; INTRODUCTION; THE INTERACTION ENERGY AT LONG RANGE; MOLECULAR QED THEORY; ELECTROSTATIC INTERACTION IN MULTIPOLAR QED; ENERGY TRANSFER; MEDIATION OF RET BY A THIRD BODY
DISPERSION POTENTIAL BETWEEN A PAIR OF ATOMS OR MOLECULESTRIPLE-DIPOLE DISPERSION POTENTIAL; DISPERSION FORCE INDUCED BY EXTERNAL RADIATION; MACROSCOPIC QED; SUMMARY; REFERENCES; 3 EFFICIENT TRANSITION STATE MODELING USING MOLECULAR MECHANICS FORCE FIELDS FOR THE EVERYDAY CHEMIST; INTRODUCTION; MOLECULAR MECHANICS AND TRANSITION STATE BASICS; GROUND STATE FORCE FIELD TECHNIQUES; TSFF TECHNIQUES; CONCLUSION AND PROSPECTS; REFERENCES; 4 MACHINE LEARNING IN MATERIALS SCIENCE; INTRODUCTION; SUPERVISED LEARNING; UNSUPERVISED LEARNING; SELECTED MATERIALS SCIENCE APPLICATIONS; ADDITIONAL RESOURCES SUMMARYACKNOWLEDGMENTS; REFERENCES; 5 DISCOVERING NEW MATERIALS VIA A PRIORI CRYSTAL STRUCTURE PREDICTION; INTRODUCTION AND SCOPE; CRYSTAL LATTICES AND POTENTIAL ENERGY SURFACES; CALCULATING ENERGIES AND OPTIMIZING GEOMETRIES; METHODS TO PREDICT CRYSTAL STRUCTURES; THE NITTY-GRITTY ASPECTS OF EVOLUTIONARY ALGORITHMS; PRACTICAL ASPECTS OF CARRYING OUT AN EVOLUTIONARY STRUCTURE SEARCH; CRYSTAL STRUCTURE PREDICTION AT EXTREME PRESSURES; NOTE IN PROOF; CONCLUSIONS; ACKNOWLEDGMENTS; REFERENCES; 6 INTRODUCTION TO MAXIMALLY LOCALIZED WANNIER FUNCTIONS; INTRODUCTION; THEORY; APPLICATIONS HINTS ABOUT MLWFs NUMERICAL COMPUTATIONREFERENCES; 7 METHODS FOR A RAPID AND AUTOMATED DESCRIPTION OF PROTEINS; INTRODUCTION; PROTEIN STRUCTURE DESCRIPTION METHODS BASED ON FRENET COORDINATES AND/OR COARSE GRAINING; THE AUTOMATED PROTEIN STRUCTURE ANALYSIS (APSA); THE CURVATURE-TORSION DESCRIPTION FOR IDEALIZED SECONDARY STRUCTURES; IDENTIFICATION OF HELICES, STRANDS, AND COILS; A CLOSER LOOK AT HELICES: DISTINCTION BETWEEN α- AND 310-HELICES; ANALYSIS OF TURNS; INTRODUCTION OF A STRUCTURAL ALPHABET; DESCRIPTION OF PROTEIN SIMILARITY; DESCRIPTION OF PROTEIN FOLDING; CONCLUDING REMARKS ACKNOWLEDGMENTSREFERENCES; INDEX; End User License Agreement |
| Record Nr. | UNINA-9910830568803321 |
| Hoboken, New Jersey : , : Wiley, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 28 / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . 28 / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , [2015] |
| Descrizione fisica | 1 online resource (570 p.) |
| Disciplina | 542.8/5 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-118-88993-2
1-118-88988-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Copyright; Contents; Preface; List of Contributors; Contributors to Previous Volumes; Chapter 1 Free-Energy Calculations with Metadynamics: Theory and Practice; Introduction; Molecular Dynamics and Free-Energy Estimation; Molecular Dynamics; Free-Energy Landscapes; A Toy Model: Alanine Dipeptide; Biased Sampling; Adaptive Biasing with Metadynamics; Reweighting; Well-Tempered Metadynamics; Reweighting; Metadynamics How-To; The Choice of the CV(s); The Width of the Deposited Gaussian Potential; The Deposition Rate of the Gaussian Potential
A First Test Run Using Gyration RadiusA Better Collective Variable: Φ Dihedral Angle; Well-Tempered Metadynamics Using Gyration Radius; Well-Tempered Metadynamics Using Dihedral Angle Φ; Advanced Collective Variables; Path-Based Collective Variables; Collective Variables Based on Dimensional Reduction Methods; Template-Based Collective Variables; Potential Energy as a Collective Variable; Improved Variants; Multiple Walkers Metadynamics; Replica Exchange Metadynamics; Bias Exchange Metadynamics; Adaptive Gaussians; Conclusion; Acknowledgments; Appendix A: Metadynamics Input Files with PLUMED ReferencesChapter 2 Polarizable Force Fields for Biomolecular Modeling; Introduction; Modeling Polarization Effects; Induced Dipole Models; Classic Drude Oscillators; Fluctuating Charges; Recent Developments; AMOEBA; SIBFA; NEMO; CHARMM-Drude; CHARMM-FQ; X-Pol; PFF; Applications; Water Simulations; Ion Solvation; Small Molecules; Proteins; Lipids; Continuum Solvents for Polarizable Biomolecular Solutes; Macromolecular X-ray Crystallography Refinement; Prediction of Organic Crystal Structure, Thermodynamics, and Solubility; Summary; Acknowledgment; References Chapter 3 Modeling Protein Folding PathwaysIntroduction; Outline of this Chapter; Protein Simulation Methodology; Force Fields, Models and Solvation Approaches; Unfolding: The Reverse of Folding; Elevated Temperature Unfolding Simulations; Biological Relevance of Forced Unfolding; Biased or Restrained MD; Characterizing Different States; Protein Folding and Refolding; Folding in Families; Conclusions and Outlook; Acknowledgment; References; Chapter 4 Assessing Structural Predictions of Protein-Protein Recognition: The CAPRI Experiment; Introduction; Protein-Protein Docking A Short History of Protein-Protein DockingMajor Current Algorithms; The CAPRI Experiment; Why Do Blind Predictions?; Organizing CAPRI; The CAPRI Targets; Creating a Community; Assessing Docking Predictions; The CAPRI Evaluation Procedure; A Survey of the Results of 12 Years of Blind Predictions on 45 Targets; Recent Developments in Modeling Protein-Protein Interaction; Modeling Multicomponent Assemblies. The Multiscale Approach; Genome-Wide Modeling of Protein-Protein Interaction; Engineering Interactions and Predicting Affinity; Conclusion; Acknowledgments; References Chapter 5 Kinetic Monte Carlo Simulation of Electrochemical Systems |
| Record Nr. | UNINA-9910140452803321 |
| Hoboken, New Jersey : , : Wiley, , [2015] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 28 / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . 28 / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , [2015] |
| Descrizione fisica | 1 online resource (570 p.) |
| Disciplina | 542.8/5 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-118-88993-2
1-118-88988-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Copyright; Contents; Preface; List of Contributors; Contributors to Previous Volumes; Chapter 1 Free-Energy Calculations with Metadynamics: Theory and Practice; Introduction; Molecular Dynamics and Free-Energy Estimation; Molecular Dynamics; Free-Energy Landscapes; A Toy Model: Alanine Dipeptide; Biased Sampling; Adaptive Biasing with Metadynamics; Reweighting; Well-Tempered Metadynamics; Reweighting; Metadynamics How-To; The Choice of the CV(s); The Width of the Deposited Gaussian Potential; The Deposition Rate of the Gaussian Potential
A First Test Run Using Gyration RadiusA Better Collective Variable: Φ Dihedral Angle; Well-Tempered Metadynamics Using Gyration Radius; Well-Tempered Metadynamics Using Dihedral Angle Φ; Advanced Collective Variables; Path-Based Collective Variables; Collective Variables Based on Dimensional Reduction Methods; Template-Based Collective Variables; Potential Energy as a Collective Variable; Improved Variants; Multiple Walkers Metadynamics; Replica Exchange Metadynamics; Bias Exchange Metadynamics; Adaptive Gaussians; Conclusion; Acknowledgments; Appendix A: Metadynamics Input Files with PLUMED ReferencesChapter 2 Polarizable Force Fields for Biomolecular Modeling; Introduction; Modeling Polarization Effects; Induced Dipole Models; Classic Drude Oscillators; Fluctuating Charges; Recent Developments; AMOEBA; SIBFA; NEMO; CHARMM-Drude; CHARMM-FQ; X-Pol; PFF; Applications; Water Simulations; Ion Solvation; Small Molecules; Proteins; Lipids; Continuum Solvents for Polarizable Biomolecular Solutes; Macromolecular X-ray Crystallography Refinement; Prediction of Organic Crystal Structure, Thermodynamics, and Solubility; Summary; Acknowledgment; References Chapter 3 Modeling Protein Folding PathwaysIntroduction; Outline of this Chapter; Protein Simulation Methodology; Force Fields, Models and Solvation Approaches; Unfolding: The Reverse of Folding; Elevated Temperature Unfolding Simulations; Biological Relevance of Forced Unfolding; Biased or Restrained MD; Characterizing Different States; Protein Folding and Refolding; Folding in Families; Conclusions and Outlook; Acknowledgment; References; Chapter 4 Assessing Structural Predictions of Protein-Protein Recognition: The CAPRI Experiment; Introduction; Protein-Protein Docking A Short History of Protein-Protein DockingMajor Current Algorithms; The CAPRI Experiment; Why Do Blind Predictions?; Organizing CAPRI; The CAPRI Targets; Creating a Community; Assessing Docking Predictions; The CAPRI Evaluation Procedure; A Survey of the Results of 12 Years of Blind Predictions on 45 Targets; Recent Developments in Modeling Protein-Protein Interaction; Modeling Multicomponent Assemblies. The Multiscale Approach; Genome-Wide Modeling of Protein-Protein Interaction; Engineering Interactions and Predicting Affinity; Conclusion; Acknowledgments; References Chapter 5 Kinetic Monte Carlo Simulation of Electrochemical Systems |
| Record Nr. | UNINA-9910830676903321 |
| Hoboken, New Jersey : , : Wiley, , [2015] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||