𝔖 Bobbio Scriptorium
✦   LIBER   ✦

ChemInform Abstract: Assessing the Accuracy of Protein Structures by Quantum Mechanical Computations of 13Cα Chemical Shifts

✍ Scribed by Jorge A. Vila; Harold A. Scheraga


Publisher
John Wiley and Sons
Year
2010
Weight
17 KB
Volume
41
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Structure Validation of Natural Products
✍ Giampaolo Barone; Luigi Gomez-Paloma; Dario Duca; Arturo Silvestri; Raffaele Ric 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB

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