Transition state docking : a probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis
A strategy for pinpointing favorable noncovalent interactions between transition states and active sites of biological catalysts is described. This strategy combines high-level quantum mechanical calculations of transition state geometries with an automated docking procedure using AutoDock. By apply...
| Publié dans: | Journal of computational chemistry. - 1984. - 23(2002), 1 vom: 15. Jan., Seite 84-95 |
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| Format: | Article |
| Langue: | English |
| Publié: |
2002
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Comparative Study Journal Article Research Support, U.S. Gov't, Non-P.H.S. Research Support, U.S. Gov't, P.H.S. Amino Acids Antibodies, Catalytic Benzene Derivatives Esters Haptens Organophosphonates plus... |