Conformational Flexibility of N-Formylmorpholine Studied Using Variable Temperature13C NMR Spectroscopy and Molecular Dynamics Calculations

1993 ◽  
Vol 26 (5) ◽  
pp. 745-749 ◽  
Author(s):  
S. R. Salman ◽  
R. D. Farrant ◽  
R. C. Glen ◽  
J. C. Lindon
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Conformational Flexibility ◽  
Molecular Dynamics Calculations

Conformation of deltorphin-II in membrane environment studied by two-dimensional NMR spectroscopy and molecular dynamics calculations

1993 ◽  
Vol 212 (1) ◽  
pp. 185-191 ◽  
Author(s):  
Yasunori OHNO ◽  
Motozumi SEGAWA ◽  
Hirofumi OHISHI ◽  
Mitsunobu DOI ◽  
Kunihiro KITAMURA ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Two Dimensional ◽  
Molecular Dynamics Calculations ◽  
Deltorphin Ii

The confromational behaviour of the cardiac glycoside digoxin as indicated by NMR spectroscopy and molecular dynamics calculations

1992 ◽  
Vol 230 (2) ◽  
pp. 201-213 ◽  
Author(s):  
Ann E. Aulabaugh ◽  
Ronald C. Crouch ◽  
Gary E. Martin ◽  
Aris Ragouezeos ◽  
John P. Shockcor ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Cardiac Glycoside ◽  
Molecular Dynamics Calculations

Complexation and medium effects on the conformation of cyclosporin A studied by NMR spectroscopy and molecular dynamics calculations

1990 ◽  
Vol 40 (1) ◽  
pp. 169-173 ◽  
Author(s):  
Horst Kessler ◽  
Matthias Gehrke ◽  
Jörg Lautz ◽  
Matthias Köck ◽  
Dieter Seebach ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Cyclosporin A ◽  
Medium Effects ◽  
Molecular Dynamics Calculations

Berberine/γ-Cyclodextrin Inclusion Structure Studied by1H-NMR Spectroscopy and Molecular-Dynamics Calculations

2004 ◽  
Vol 87 (1) ◽  
pp. 264-271 ◽  
Author(s):  
Miyoko Kamigauchi ◽  
Narumi Kanbara ◽  
Makiko Sugiura ◽  
Kinuko Iwasa ◽  
Hirofumi Ohishi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Cyclodextrin Inclusion ◽  
Molecular Dynamics Calculations ◽  
Inclusion Structure

scholarly journals Using HOESY NMR Spectroscopy to Characterise Pre-Nucleation Aggregates

2020 ◽  
Author(s):  
Raitis Bobrovs ◽  
Andrievs Auseklis Auzins ◽  
Laura Drunka ◽  
Rimants Metlans ◽  
Ruslans Muhamadejevs ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Benzoic Acid ◽  
Model System ◽  
The Self ◽  
Important Species ◽  
Diffusion Limited ◽  
Overhauser Effect ◽  
Molecular Dynamics Calculations ◽  
Self Association

Pre-nucleation aggregates are important species on the crystallisation pathway. Here we combine heteronuclear Overhauser effect spectroscopy (HOESY) and molecular dynamics calculations to study the self-association of a model system – benzoic acid. Our findings indicate that heteronuclear Overhauser effects arise from diffusion-limited pre-nucleation aggregates and that self-association is solvent dependant.

Conformational study on glycosylated asparagine-oligopeptides by NMR spectroscopy and molecular dynamics calculations

2005 ◽  
Vol 11 (8) ◽  
pp. 452-462 ◽  
Author(s):  
Stefania Mazzini ◽  
Leonardo Scaglioni ◽  
Rosanna Mondelli ◽  
Raniero Rocchi ◽  
Laura Biondi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Conformational Study ◽  
Molecular Dynamics Calculations

scholarly journals Using HOESY NMR Spectroscopy to Characterise Pre-Nucleation Aggregates

2020 ◽  
Author(s):  
Raitis Bobrovs ◽  
Andrievs Auseklis Auzins ◽  
Laura Drunka ◽  
Rimants Metlans ◽  
Ruslans Muhamadejevs ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Benzoic Acid ◽  
Model System ◽  
The Self ◽  
Important Species ◽  
Diffusion Limited ◽  
Overhauser Effect ◽  
Molecular Dynamics Calculations ◽  
Self Association

Pre-nucleation aggregates are important species on the crystallisation pathway. Here we combine heteronuclear Overhauser effect spectroscopy (HOESY) and molecular dynamics calculations to study the self-association of a model system – benzoic acid. Our findings indicate that heteronuclear Overhauser effects arise from diffusion-limited pre-nucleation aggregates and that self-association is solvent dependant.

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