Computer-Aided Molecular Design: Applications in Agrochemicals, Materials, and Pharmaceuticals (ACS Symposium Series) by Charles H. Reynolds
ACS Symposium Series (Book 589)
Chronicles recent successes in the application of computer-aided molecular design to the development of new agrochemicals, materials, and pharmaceuticals. Provides an overview of many state-of-the-art modeling techniques, including CoMFA, molecular dynamics, de novo ligand design, QSAR, molecular orbital methods, and genetic algorithms. Includes computational studies of pharmacokinetic properties such as transport and metabolism. Describes modeling of interfacial phenomena, including organic and inorganic surfaces.
Computer-Aided Molecular Design: Applications in Agrochemicals, Materials [PDF]
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