MORMIN: A quasi-Newtonian energy minimizer fitting the nuclear overhauser data

1993 ◽  
Vol 14 (2) ◽  
pp. 226-236 ◽  
Author(s):  
Jo�L Pothier ◽  
Jacques Gabarro-Arpa ◽  
Marc Le Bret
Keyword(s):  
Energy Minimizer ◽  
Nuclear Overhauser

1H NMR studies of [N-MeAib1, Tyr(Me)4]ANGII and [N-MeAib1, Tyr(Me)4, Ile8]ANGII in dimethylsulfoxide by nuclear Overhauser effect (NOE) enhancement spectroscopy: cis-trans Isomerism of the His-Pro bond

1990 ◽  
Vol 55 (4) ◽  
pp. 1106-1111 ◽  
Author(s):  
John Matsoukas ◽  
Paul Cordopatis ◽  
Raghav Yamdagni ◽  
Graham J. Moore
Keyword(s):  
1H Nmr ◽  
Nuclear Overhauser Effect ◽  
Nmr Studies ◽  
Restricted Rotation ◽  
Overhauser Effect ◽  
Major Isomer ◽  
Conformational Properties ◽  
Nuclear Overhauser

The conformational properties of the Sarmesin analogues [N-MeAib1, Tyr(Me)4]ANGII and [N-MeAib1, Tyr(Me)4, Ile8]ANGII in hexadeutero-dimethysulfoxide were investigated by Nuclear Overhauser Effect (NOE) Enhancement Studies. Cis-trans isomers (ratio 1 : 6) due to restricted rotation of the His-Pro bond were observed. Interresidue interactions between the His Cα proton and the two Pro Cδ protons revealed that the major isomer was the trans.

scholarly journals Cylindromicin from Arctic-Derived Fungus Tolypocladium sp. SCSIO 40433

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1080
Author(s):  
Imran Khan ◽  
Jing Peng ◽  
Zhuangjie Fang ◽  
Wei Liu ◽  
Wenjun Zhang ◽  
...  
Keyword(s):  
Secondary Metabolites ◽  
Nuclear Overhauser Effect ◽  
Inhibition Activity ◽  
Tyrosinase Inhibition ◽  
Bioactive Natural Products ◽  
Chemical Structures ◽  
Overhauser Effect ◽  
Spectroscopic Analyses ◽  
Potential Resource ◽  
Nuclear Overhauser

The fungus strain SCSIO 40433 was isolated from an Arctic-derived glacier sediment sample and characterized as Tolypocladium cylindrosporum. A new compound, cylindromicin (1), and seven known secondary metabolites (2–8) were isolated from this strain. The chemical structures of these compounds were elucidated by comprehensive spectroscopic analyses. Cylindromicin (1) featured a 3,4-dihydro-2H-pyran skeleton. The absolute configuration of compound 1 was assigned via interpretation of key Nuclear Overhauser Effect Spectroscopy (NOESY) correlations and Electronic Circular Dichroism (ECD) calculation. Cylindromicin (1) exhibited significant tyrosinase inhibition activity. This study highlights Polar fungi as a potential resource for new bioactive natural products.

scholarly journals NMR solution conformation of heparin-derived tetrasaccharide

1996 ◽  
Vol 318 (1) ◽  
pp. 93-102 ◽  
Author(s):  
Dmitri MIKHAILOV ◽  
Kevin H. MAYO ◽  
Ioncho R. VLAHOV ◽  
Toshihiko TOIDA ◽  
Azra PERVIN ◽  
...  
Keyword(s):  
Chair Conformation ◽  
Coupling Constants ◽  
Solution Conformation ◽  
1H And 13C Nmr ◽  
Small Deviations ◽  
J Coupling Constants ◽  
Nuclear Overhauser ◽  
Nuclear Overhauser Effects ◽  
Dynamics Simulations ◽  
Ring Conformations

The solution conformation of the homogeneous, heparin-derived tetrasaccharide ΔUA2S(1 → 4)-α-d-GlcNpS6S(1 → 4)-α-l-IdoAp2S(1 → 4)-α-d-GlcNpS6S (residues A, B, C and D respectively, where IdoA is iduronic acid) has been investigated by using 1H- and 13C-NMR. Ring conformations have been defined by J-coupling constants and inter-proton nuclear Overhauser effects (NOEs), and the orientation of one ring with respect to the other has been defined by inter-ring NOEs. NOE-based conformational modelling has been done by using the iterative relaxation matrix approach (IRMA), restrained molecular dynamics simulations and energy minimization to refine structures and to distinguish between minor structural differences and equilibria between various ring forms. Both glucosamine residues B and D are in the 4C1 chair conformation. The 6-O-sulphate group is oriented in the gauche–trans configuration in the D ring, whereas in the B ring the gauche–gauche rotomer predominates. Uronate (A) and iduronate (C) residues are mostly represented by 1H2 and 2S0 twisted boat forms, respectively, with small deviations in expected coupling constants and NOEs suggesting minor contributions from other A and C ring conformations.

Extending the Applicability of Exact Nuclear Overhauser Enhancements to Large Proteins and RNA

ChemBioChem ◽  
2018 ◽  
Vol 19 (16) ◽  
pp. 1695-1701 ◽  
Author(s):  
Parker J. Nichols ◽  
Alexandra Born ◽  
Morkos A. Henen ◽  
Dean Strotz ◽  
Chi N. Celestine ◽  
...  
Keyword(s):  
Large Proteins ◽  
Nuclear Overhauser
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