The Concerted Nature of the Enzymatic Cyclization of Rings A-D of Squalene to Hopene

2008 ◽  
Vol 73 (6-7) ◽  
pp. 786-794 ◽  
Author(s):  
B. Andes Hess ◽  
Lidia Smentek
Keyword(s):  
Dft Calculations ◽  
Conformational Analysis ◽  
X Ray

A conformational analysis of squalene encapsulated in squalene-hopene cyclase has been performed based on Schulz's X-ray structure and our DFT calculations. Based on this analysis it is concluded that the formation of rings A-D in the cyclization of squalene are likely to be a concerted but highly asynchronous reaction.

1,n′-Disubstituted ferrocenoyl amino acids and dipeptides: Conformational analysis by CD spectroscopy, X-ray crystallography, and DFT calculations

2006 ◽  
Vol 691 (16) ◽  
pp. 3451-3457 ◽  
Author(s):  
Srećko I. Kirin ◽  
Ulrich Schatzschneider ◽  
Xavier de Hatten ◽  
Thomas Weyhermüller ◽  
Nils Metzler-Nolte
Keyword(s):  
Amino Acids ◽  
Dft Calculations ◽  
Conformational Analysis ◽  
Cd Spectroscopy ◽  
X Ray ◽  
X Ray Crystallography

Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

2021 ◽  
Author(s):  
Anna Agnieszka Hoser ◽  
Marcin Sztylko ◽  
Damian Trzybiński ◽  
Anders Østergaard Madsen
Keyword(s):  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Diffraction Data ◽  
Molecular Crystals ◽  
Low Frequency ◽  
X Ray Diffraction ◽  
X Ray ◽  
Efficient Approach

A framework for estimation of thermodynamic properties for molecular crystals via refinement of frequencies from DFT calculations against X-ray diffraction data is presented. The framework provides an efficient approach to...

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

X-ray Structures and DFT Calculations on Rhodium−Olefin Complexes:  Comments on the103Rh NMR Shift−Stability Correlation

2000 ◽  
Vol 19 (26) ◽  
pp. 5589-5596 ◽  
Author(s):  
Michael Bühl ◽  
Mikael Håkansson ◽  
Amir H. Mahmoudkhani ◽  
Lars Öhrström
Keyword(s):  
Dft Calculations ◽  
X Ray

Model of the Second Most Abundant Cisplatin−DNA Cross-Link:  X-ray Crystal Structure and Conformational Analysis ofcis-[(NH3)2Pt(9-MeA-N7)(9-EtGH-N7)](NO3)·2H2O (9-MeA = 9-Methyladenine; 9-EtGH = 9-Ethylguanine)

1996 ◽  
Vol 35 (6) ◽  
pp. 1647-1652 ◽  
Author(s):  
Guy Schröder ◽  
Jirí Kozelka ◽  
Michal Sabat ◽  
Marie-Hélène Fouchet ◽  
Rut Beyerle-Pfnür ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Conformational Analysis ◽  
Cross Link ◽  
X Ray

Synthesis, X-ray studies, spectroscopic investigation, and DFT calculations of [ReBr3(dppt)(OPPh3)]

2010 ◽  
Vol 21 (4) ◽  
pp. 761-769 ◽  
Author(s):  
B. Machura ◽  
M. Wolff ◽  
A. Świtlicka ◽  
R. Kruszynski ◽  
J. Mroziński
Keyword(s):  
Dft Calculations ◽  
Spectroscopic Investigation ◽  
X Ray
Sign in / Sign up

Export Citation Format

Share Document