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Ab initio studies of aromatic-aromatic and aromatic-polar interactions in the binding of substrate and inhibitor to dihydrofolate reductase

✍ Scribed by SAPSE, ANNE-MARIE ;SCHWEITZER, BARRY S. ;DICKER, ADAM P. ;BERTINO, JOSEPH R. ;FRECER, VLADIMIR


Book ID
115099401
Publisher
Wiley (Blackwell Publishing)
Year
2009
Tongue
English
Weight
436 KB
Volume
39
Category
Article
ISSN
0367-8377

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Structural studies of aromatic amines an
✍ Douglas A. Smith; Charles W. Ulmer II; Matthew J. Gilbert πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 889 KB

The ability of the MNDO, AM1, and PM3 semiempirical methods to reproduce pyramidalization at the nitrogen in 15 aromatic amines has been examined and compared to experimental and other theoretical results. AM1 consistently gives the best agreement. We have therefore reexamined the DNA intercalating