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Titolo: | Reviews in computational chemistry . 9 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
Pubblicazione: | New York, : Wiley-VCH, 1996 |
Descrizione fisica: | 1 online resource (318 p.) |
Disciplina: | 542.85 |
542/.8 | |
Soggetto topico: | Chemistry - Data processing |
Chemistry - Mathematics | |
Soggetto genere / forma: | Electronic books. |
Altri autori: | LipkowitzKenny B BoydDonald B |
Note generali: | Description based upon print version of record. |
Nota di bibliografia: | Includes bibliographical references and indexes. |
Nota di contenuto: | Reviews in Computational Chemistry 9; Contents; Peptide Mimetic Design with the Aid of Computational Chemistry; Introduction; Peptide Mimetic Design Considerations; Case Studies in Peptide Mimetic Design; Human Leukocyte Elastase; The Renin-Angiotensin System; Renin; Angiotensin-Converting Enzyme; Angiotensin II; Combined Angiotensin-Converting Enzyme and Neutral Endopeptidase; Human Immunodeficiency Virus Protease; CD4; Thermolysin; Collagenase; a-Amylase; Fibrinogen; Thrombin; Endothelin-1; Somatostatin; Growth Hormone; Oxytocin; Neurotensin; Enkephalin; Dopamine Receptor Modulating Peptide |
Thyrotropin-Releasing HormoneSubstance P; R-Loop of Interleukin la; Bradykinin; Complementarity-Determining Regions; Gramicidin-S; Hypertrehalosemic Hormone; Erabutoxin B; Jaspamide; Taste Molecules; Other Mimetics; Summary of Computational Chemistry Techniques Applied to Peptide Mimetic Design; Nomenclature; Acknowledgment; References; Free Energy by Molecular Simulation; Introduction; Classical Statistical Thermodynamical Background; Computer Simulation Methods; Hamiltonian; Monte Carlo Simulations; Molecular Dynamics Simulations; Thermodynamic Perturbation; Thermodynamic Integration | |
Thermodynamic CyclesPotentials of Mean Force; Free Energy Evaluations in Practice; Hamiltonian Coupling; Creation and Annihilation of Atoms; Constraints; Conformational Isomeric States; Long-Range Interactions; Boundary Conditions; Error Analysis; Sensitivity of Calculated Free Energies to Force Field Parameters; Electronic Polarization; Atomic Replacement Calculations; Recommendations; Free Energy Methodology; Choice of Pathway; Standard Protocol; Analysis of Results; Conclusion; Acknowledgment; References | |
The Application of Molecular Modeling Techniques to the Determination of Oligosaccharide Solution ConformationsIntroduction; Carbohydrate Conformational Analysis: The Motivation and the Challenge; Electronic Effects and Carbohydrate Conformation; Carbohydrate Force Fields: An Overview; Hard Sphere Exo-Anomeric (HSEA) and Monte Carlo Methods; MM2/MM3; Macromolecular Force Fields and Molecular Dynamics Simulations; Role of Water-Sugar Interactions; Conclusions; References; Molecular Mechanics Calculated Con formational Energies of Organic Molecules: A Comparison of Force Fields; Introduction | |
The Principles of Molecular MechanicsForms of Potential Energy Functions; Bond Stretching/Compression Functions; Bond Angle Bending Functions; Torsional Functions; Van der Waals Functions; Electrostatic Functions; Cross-Terms; Conjugated Systems; Parameterization; Comparisons of Calculated Conformational Energies; Reproducibility of Conformational Energies; Summary and Conclusions; Acknowledgments; References; Molecular Shape Descriptors; Introduction; Hierarchical Levels of Molecular Shape and Shape Descriptors; Some Notions Regarding Molecular Shape and Scaling | |
Classification of Molecular Models and Shape Descriptors | |
Sommario/riassunto: | A select group of scientists from around the world join in this volume to create unique chapters aimed at both the novice molecular modeler and the expert computational chemist. Chapter 1 shows how molecular modeling of peptidomimetics plays a key role in drug discovery. Specific examples of successful computer-aided drug design are spelled out. Chapter 2 is a definitive exposition on thermodynamic perturbation and thermodynamic integration approaches in molecular dynamics simulations. Three additional chapters elucidate molecular modeling of carbohydrates, the best empirical force fields to u |
Titolo autorizzato: | Reviews in computational chemistry |
ISBN: | 1-282-30837-8 |
9786612308376 | |
0-470-12586-1 | |
0-470-12613-2 | |
Formato: | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione: | Inglese |
Record Nr.: | 9910143986403321 |
Lo trovi qui: | Univ. Federico II |
Opac: | Controlla la disponibilità qui |