ACS Symposium
1 primary work
Book 589
Computer-Aided Molecular Design
Published 5 May 1995
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 modelling 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 modelling of interfacial phenomena, including organic and inorganic surfaces.