Reviews in computational chemistry. Volume 9 [electronic resource] / edited by Kenny B. Lipkowitz and Donald B. Boyd.
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 success...
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| Language: | English |
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©1996.
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| 245 | 0 | 0 | |a Reviews in computational chemistry. |n Volume 9 |h [electronic resource] / |c edited by Kenny B. Lipkowitz and Donald B. Boyd. |
| 260 | |a New York, N.Y. : |b VCH, |c ©1996. | ||
| 300 | |a 1 online resource (xxxiii, 282 pages) : |b illustrations. | ||
| 336 | |a text |b txt |2 rdacontent. | ||
| 337 | |a computer |b c |2 rdamedia. | ||
| 338 | |a online resource |b cr |2 rdacarrier. | ||
| 504 | |a Includes bibliographical references and indexes. | ||
| 505 | 0 | |a 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. | |
| 505 | 8 | |a 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. | |
| 505 | 8 | |a 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. | |
| 505 | 8 | |a 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. | |
| 505 | 8 | |a 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. | |
| 520 | |a 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. | ||
| 546 | |a English. | ||
| 588 | 0 | |a Print version record. | |
| 650 | 0 | |a Chemistry |x Data processing. |0 http://id.loc.gov/authorities/subjects/sh2003006495. | |
| 650 | 0 | |a Chemistry |x Mathematics. |0 http://id.loc.gov/authorities/subjects/sh2005000963. | |
| 650 | 7 | |a Chemistry |x Data processing. |2 fast |0 (OCoLC)fst00853366. | |
| 650 | 7 | |a Chemistry |x Mathematics. |2 fast |0 (OCoLC)fst00853398. | |
| 700 | 1 | |a Lipkowitz, Kenny B., |e editor. |0 http://id.loc.gov/authorities/names/n88174102 |1 http://isni.org/isni/0000000063051252. | |
| 700 | 1 | |a Boyd, Donald B., |e editor. |0 http://id.loc.gov/authorities/names/n88174103 |1 http://isni.org/isni/0000000063061047. | |
| 776 | 0 | 8 | |i Print version: |t Reviews in computational chemistry. Volume 9. |d New York, N.Y. : VCH, ©1996 |z 1560819308 |z 9781560819301 |w (OCoLC)36577565. |
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