Computer-aided molecular design : applications in agrochemicals, materials, and pharmaceuticals / Charles H. Reynolds, editor; M. Katharine Holloway, editor; Harold K. Cox, editor.

"Developed from a symposium sponsored by the Division of Computers in Chemistry and the Division of Agrochemicals at the 207th national meeting of the American Chemical Society, San Diego, California, March 13-17, 1994".

Includes bibliographical references and indexes.

24.Simulating the behavior of organic molecules in zeolites -- 25.Valence bond charge transfer theory for predicting nonlinear optical properties of organic materials -- 26.Theoretical study of the nitriding processin Cr (100), Fe (100), and Ni (100) surfaces -- 27.Computational analysis of azine-n-oxides as energetic materials -- 28.Genetic algorithmic approach for computer-aided molecular design.

1.Current approaches in computer-aided molecular design. Bruce R. Gelin -- Pharmaceuticals -- 2.Molecular modeling and quantiative structure-activity relationship studies in pursuit of hightly potent substituted octanoamide angiostensin II receptor antagonists -- 3.Structure-based design of human immunodefficienty virus-1 protease inhibitors: correlating calculated energy with activity -- 4.From maps to models: a concerted computational approach to anaysis of the structure-activity relationships of amiloride analogues -- 5.De Novo design: ligand construction and prediction of affinity -- 6.De Novo design of highly diverse structures complementary to enzyme binding sites: application to thermolysin -- 7.Computer-aided design of new drugs based in retrometabolic concepts -- 8.Molecular mechanics and dynamic studies on amide-modified backbones antisense oligodeoxynucleotides -- 9.Simulations of drug diffusion in biomembranes -- 10.Genetic algorithm based method to design a primary screen for antihinovirus agents -- Agrochemicals -- 11.Semiempirical quantum probes of the mechanism of chorismate mutase -- 12.Rational design of novel ergosterol biosynthesis inhibitor fungicide -- 13.Design and synthesis of 5,6 dihydro-4H, 1,3,4 oxadiazines as potential octopaminergic pesticides -- 14.Insect aggregation pheromone response synergized by "host-type" volatiles: molecular modeling evidence for close proximity binding of pheromone and coattractant in carpophilushemipertus -- 15.Predicting activity of protoporphyrinogen oxidase inhibitors by computer-aided molecular modeling -- 16.Experimental design in organic synthesis -- 17.Use of predictvie toxicology in the design of new chemicals -- 18.Comparison of in vivo and in vitro toxicity rests from co-inertia analysis -- 19.Combined use of linear and nonlinerar multivariate analyses in structure-activity relationship studies: application to chemoreception -- 20.Comparative quantitative structure - activity relationship: insect versus vertebrate cholinesterase -- 21.Effect of tautomeric equilibria on hydrophobicity as measured by partition coefficients. Albert J. Leo -- Materials -- 22.Structural analysis of carbyne network polymers -- 23.Computer simulation of polyelectrolyte adsorption on mineral surfaces.