Molecular modelling in design of crop protection chemicals
- 1 October 1988
- journal article
- conference paper
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 2 (3) , 191-216
- https://doi.org/10.1007/bf01531993
Abstract
Summary Specific examples from pesticide research are given which illustrate the types of analysis employed to design optimal inhibitors for a given receptor, based on the assumption that a congeneric series of compounds behave in a related mode in the biosystem. The examples illustrate the complementary role played by computational chemistry, X-ray crystallography and computer graphics and also raise questions as to the current limitations of existing molecular mechanics and quantum mechanics techniques.Keywords
This publication has 20 references indexed in Scilit:
- High-resolution crystal structure of cytochrome P450camPublished by Elsevier ,2005
- Studies on the Stereochemistry of 2-(Nitromethylidene)-HeterocyclesHelvetica Chimica Acta, 1984
- Quantum and molecular mechanical studies on alanyl dipeptideJournal of the American Chemical Society, 1984
- Structural studies of metyrapone: a potent inhibitor of cytochrome P-450Journal of Medicinal Chemistry, 1983
- Monte Carlo Simulation of Water Behavior Around the Dipeptide N -Acetylalanyl- N -MethylamideScience, 1980
- The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of informationActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1979
- Computer simulation of the solvent structure around biological macromoleculesNature, 1978
- Acetylcholine, gauche or trans? Standard ab initio self-consistent field investigationJournal of the American Chemical Society, 1973
- Ab initio calculations on large molecules using molecular fragments. Electronic and geometric characterization of acetylcholineJournal of the American Chemical Society, 1973
- Camphor binding of Pseudomonas putida cytochrome P-450. Kinetics and thermodynamics of the reactionBiochemistry, 1972