Molecular dynamics and quantum chemical studies of solvent effects on cyclo glycylglycine and glycylalanine dipeptides
β Scribed by Yogeswari, B.; Kanakaraju, R.; Boopathi, S.; Kolandaivel, P.
- Book ID
- 120026317
- Publisher
- Taylor and Francis Group
- Year
- 2013
- Tongue
- English
- Weight
- 763 KB
- Volume
- 39
- Category
- Article
- ISSN
- 0892-7022
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π SIMILAR VOLUMES
The interaction of the anions CN-and SCN-with water has been investigated with by methods of computational chemistry. Complexes of CN-and SCNwith water show near-linear hydrogen bonds with binding energies of about -67 (CN-) and -54 (SCN-) kJ/mol. Coordination to the N-site is preferred over the C o
The re3son.s for the necessity of n moditir;ltion of Germer's method for incorporating the solrent effect into the haniltonhn arc ertplJined\_ The rolvation st,!blliz.nion of the systrms F-, HF, L? and N\_Ndimethylfornumide is calculated.