✦ LIBER ✦

An Ab Initio Study of Amide Proton Shift Tensor Dependence on Local Protein Structure

✍ Scribed by Sharma, Yugal; Kwon, Oh Young; Brooks, Bernie; Tjandra, Nico

Book ID: 127212121
Publisher: American Chemical Society
Year: 2002
Tongue: English
Weight: 117 KB
Volume: 124
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja016859d

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Dependence of the Hardness of Atoms in M

Dependence of the Hardness of Atoms in Molecules on the Local Environment: An ab Initio Study

✍ Toufar, H.; Nulens, K.; Janssens, G. O. A.; Mortier, W. J.; Schoonheydt, R. A.; 📂 Article 📅 1996 🏛 American Chemical Society 🌐 English ⚖ 329 KB

An ab initio mo study on the structure d

An ab initio mo study on the structure dependence of Mösssbauer spectra in iron porphyrin complexes

✍ Minoru Saito; Hiroshi Kashiwagi 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 518 KB

For bis-pyridine(porphinato)iron ( FeP(py)z), the Mbssbauer spectral parameters, the quadrupole splitting (QS) and isomer shift (IS), were calculated for various Fe-N,, (N,,: pyridine nitrogen) bond distances by using ab initio LCAO SCF MO wavefunctions. At the equilibrium Fe-N,, bond distances, QS

Local symmetry and bonding effects on el

Local symmetry and bonding effects on electron energy-loss near-edge structures: Ab initio study of an NiAl grain boundary

✍ Pankhurst, D. A.; Botton, G. A.; Humphreys, C. J. 📂 Article 📅 2001 🏛 The American Physical Society 🌐 English ⚖ 197 KB

Proximity effects on the nuclear magneti

Proximity effects on the nuclear magnetic shielding tensor: Part 1. An ab initio study of 17O and 19F chemical shifts in the proximity of a methyl group

✍ Julio C. Facelli; Ruben H. Contreras; Maria F. Tufró 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 485 KB

Influence of F and CF3 Groups at the C=C

Influence of F and CF3 Groups at the C=C Double Bond on the Structure and Properties of Protonated Forms of Olefin‐Series Compounds: an MP2 ab initio Study

✍ Yu. A. Borisov 📂 Article 📅 2002 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 199 KB

The effect of hydrogen bonding on struct

The effect of hydrogen bonding on structural parameters: VI. The angular dependence of the hydrogen bond strength-AN ab initio Study of the formamide-water and the formamide-methane complexes

✍ Tor Otterson; Svein Sæbø; Hans-Jørgen Talberg 📂 Article 📅 1976 🏛 Elsevier Science ⚖ 292 KB

The effect of changing the L C=O -. \* H on the energy of the linear hydrogen bond has been studied by ab initio calculations for one formamide-methane complex and two formamide-water complexes, which differ in the position of the second hydrogen (H2,) of the water molecule (i.e. the one not involve