Computer-aided molecular design : applications in agrochemicals, materials, and pharmaceuticals

목차 (Table of Contents)

• CONTENTS
• Preface = ⅸ
• 1. Current Approaches in Computer-Aided Molecular Design / Bruce R. Gelin = 1
• PHARMACEUTICALS
• 2. Molecular Modeling and Quantitative Structure-Activity Relationship Studies in Pursuit of Highly Potent Substituted Octanoamide Angiotensin II Receptor Antagonists / Donald B. Boyd ; Alan D. Palkowitz ; K. Jeff Thrasher ; Kenneth L. Hauser ; Celia A. Whitesitt ; Jon K. Reel ; Richard L. Simon ; William Pfeifer ; Sherryl L. Lifer ; Kumiko Takeuchi ; Vasu Vasudevan ; Aaron D. Kossoy ; Jack B. Deeter ; Mitchell I. Steinberg ; Karen M. Zimmerman ; Sally A. Wiest ; Winston S. Marshall = 14
• 3. Structure-Based Design of Human Immunodeficiency Virus-1 Protease Inhibitors : Correlating Calculated Energy with Activity / M. Katharine Holloway ; Jenny M. Wai = 36
• 4. From Maps to Models : A Concerted Computational Approach to Analysis of the Structure-Activity Relationships of Amiloride Analogues / Carol A. Venanzi ; Ronald A. Buono ; William J. Skawinski ; Thomas J. Busanic ; Thomas J. Venanzi ; Randy J. Zauhar ; Victor B. Luzhkov = 51
• 5. De Novo Design : Ligand Construction and Prediction of Affinity / Tudor I. Oprea ; Chris M. W. Ho ; Garland R. Marshall = 64
• 6. De Novo Design of Highly Diverse Structures Complementary to Enzyme Binding Sites : Application to Thermolysin / Refine S. Bohacek ; Colin McMartin = 82
• 7. Computer-Aided Design of New Drugs Based on Retrometabolic Concepts / Nicholas Bodor ; Ming-Ju Huang = 98
• 8. Molecular Mechanics and Dynamics Studies on Amide-Modified Backbones in Antisense Oligodeoxynucleotides / R. M. Wolf ; V. Fritsch ; A. De Mesmaeker ; J. Lebreton ; A. Waldner = 114
• 9. Simulations of Drug Diffusion in Biomembranes / Terry R. Stounch ; Howard E. Alper ; Donna Bassolino = 127
• 10. Genetic Algorithm Based Method To Design a Primary Screen for Antirhinovirus Agents / E. P. Jaeger ; D. C. Pevear ; P.J. Felock ; G. R. Russo ; A. M. Treasurywala = 139
• AGROCHEMICALS
• 11. Semiempirical Quantum Chemical Probes of the Mechanism of Chorismate Mutase / Stephen B. Bowlus = 158
• 12. Rational Design of Novel Ergosterol Biosynthesis Inhibitor fungicides / Charles H. Reynolds ; Steven H. Shaber = 171
• 13. Design and Synthesis of 5,6-Dihydro-4H-l,3,4.oxadiazines as Potential Octopaminergic Pesticides / Mark A. Dekeyser ; W. Ashley Harrison ; paul T. McDonald ; G. W. Angle. Jr. ; Saad M. M. Ismail ; Roger G. H. Downer = 183
• 14. Insect Aggregation Pheromone Response Synergized by "Host-Type"l Volatiles : Molecular Modeling Evidence for Close Proximity Binding of Pheromone and Coattractant in Carpophilushemipterus(L.) (Coleoptera.. Nitidulidae) / Richard J. Petroski ; Roy Vaz = 197
• 15. Predicting Activity of Protoporphyrinogen Oxidase Inhibitors by Computer-Aided Molecular Modeling / Krishna N. Reddy ; Ujjana B. Nandihalli ; Hee Jae Lee ; Mary V. Duke ; Stephen O. Duke = 211
• 16. Experimental Design in Organic Synthesis / Lawrence H. Brannigan ; Mark V. Grieshaber ; Dora M. Schnur = 225
• 17. Use of Predictive Toxicology in the Design of New Chemicals / Viiay K. Gombar ; Kurt Enslein = 236
• 18. Comparison of In Vivo and In Vitro Toxicity Tests from Co-inertia Analysis / James Devillers ; Daniel Chessel = 250
• 19. Combined Use of Linear and Nonlinear Multivariate Analysis in Structure-Activity Relationship Studies : Application to Chemoreception / Daniel Domino ; James Devillers ; Maurice Chastrette ; Jean-Christophe Dor$$\dot e$$ = 267
• 20. Comparative Quantitative Structure - Activity Relationship : Insect Versus Vertebrate Cholinesterase / Corwin Hansch = 281
• 21. Effect of Tautomeric Equilibria on Hydrophobicity as Measured by Partition Coefficients / Albert J. Leo = 292
• MATERIALS
• 22. Structural Analysis of Carbyne Network / Scott k Best ; Patricia A. Bianconi ; Kenneth M. Merz. Jr. = 304
• 23. Computer Simulation of Polyelectrolyte Adsorption on Mineral Surfaces / Susan Fitzwater = 316
• 24. Simulating the Behavior of Organic Molecules in Zeolites / C. M. Freeman ; D. W. Lewis ; T. V. Harris ; A. K. Cheetham ; N. J. Henson ; P. A. Cox ; K. M. German ; S. M. Levine ; I. M. Newsam ; E. Hernandez ; C. R. A. Callow = 326
• 25. Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials / William A. Goddard III ; Daqi Lu, Guanhua Chen ; Joe W. Perry = 341
• 26. Theoretical Study of the Nitriding Process on Cr(100), Fe (100) , ana Ni(100) Surfaces / Hansong Cheng ; David B. Raiser ; Paul M. Mathias ; Kenneth Baumert ; Sheldon W. Dean, Jr. = 359
• 27. Computational Analysis Azine-N-oxides as Energetic Materials / James P. Ritchie = 378
• 28. Genetic Algorithmic Approach for Computer-Aided Molecular Design / Venkat Venkatasubrarnanian ; King Chan ; James M. Caruthers = 396
• Author Index = 415
• Affiliation Index = 416
• Subject Index = 416