Predicting cyclic peptide chemical shifts using quantum mechanical calculations
โ Scribed by Zaretsky, Serge; Hickey, Jennifer L.; St. Denis, Megan A.; Scully, Conor C.G.; Roughton, Andrew L.; Tantillo, Dean J.; Lodewyk, Michael W.; Yudin, Andrei K.
- Book ID
- 126725003
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- French
- Weight
- 827 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0040-4020
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Geometry optimization and GIAO (gauge including atomic orbitals) (13)C NMR chemical shift calculations at Hartree-Fock level, using the 6-31G(d) basis set, are proposed as a tool to be applied in the structural characterization of new organic compounds, thus providing useful support in the interpret
Niiclmr magnetic resonance .spectro.scopists are increasingl-v utilizing chetnical shlfis to characterize thr secondary strrictiirr of proteins. The present study addresses the effects that the positively chargcd amino group at the N-terminus ?fa peptide hus on ' H N and 'HCa chemical shifis along t