05353nam 2200649Ia 450 991084139600332120230421044538.01-282-30837-897866123083760-470-12586-10-470-12613-2(CKB)1000000000376107(EBL)468836(OCoLC)467947204(SSID)ssj0000308374(PQKBManifestationID)11925117(PQKBTitleCode)TC0000308374(PQKBWorkID)10258253(PQKB)11732853(MiAaPQ)EBC468836(EXLCZ)99100000000037610719920731d1996 uy 0engur|n|---|||||txtccrReviews in computational chemistry9[electronic resource] /edited by Kenny B. Lipkowitz and Donald B. BoydNew York Wiley-VCH19961 online resource (318 p.)Reviews in computational chemistry ;9Description based upon print version of record.0-471-18639-2 Includes bibliographical references and indexes.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 PeptideThyrotropin-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 IntegrationThermodynamic 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; ReferencesThe 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; IntroductionThe 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 ScalingClassification of Molecular Models and Shape DescriptorsA 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 uReviews in Computational ChemistryChemistryData processingChemistryMathematicsChemistryData processing.ChemistryMathematics.542.85542/.8Lipkowitz Kenny B855564Boyd Donald B855565MiAaPQMiAaPQMiAaPQBOOK9910841396003321Reviews in computational chemistry1910004UNINA