A novel approach to calculation of conformation: Distance geometry
β Scribed by Gordon M Crippen
- Book ID
- 107788539
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 681 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0021-9991
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The distance geometry algorithm as embodied in the program DGEOM was examined as a method for searching cyclic peptide conformations. Conformations were randomly generated using covalent distance and chirality constraints, but torsion angle rather than distance sampling was used for 1,4 relationship
## Abstract A recent study of crystal structures of proteinβligand complexes has shown that bioactive conformations tend to be more extended than random ones (Diller and Merz, J. Comput. Aid. Mol. Des. 2002, 16, 105β112). Existing conformational sampling techniques produce molecular conformations w
Modifications to the distance geometry algorithm as embodied in the program DGEOM have been made to improve sampling capabilities. Specifically, torsion angle sampling replaces distance sampling for 1,4 atomic relationships and correlated distance sampling is disabled. The effects of these modificat