## Abstract We examined CH/π hydrogen bonds in protein/ligand complexes involving at least one proline residue using the __ab initio__ fragment molecular orbital (FMO) method and the program CHPI. FMO calculations were carried out at the Hartree–Fock (HF)/6‐31G\*, HF/6‐31G\*\*, second‐order Møller–
A Theoretical ab initio Study of the Capacity of Several Binding Units for the Molecular Recognition of Anions
✍ Scribed by Carolina Garau; Antonio Frontera; Pablo Ballester; David Quiñonero; Antoni Costa; Pere M. Deyà
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 133 KB
- Volume
- 2005
- Category
- Article
- ISSN
- 1434-193X
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