Molecular mechanics studies of coenzyme B12 complexes with constrained CoN(axial-base) bond lengths: introduction of the universal force field (UFF) to coenzyme B12 chemistry and its use to probe the plausibility of an axial-base-induced, ground-state corrin butterfly conformational steric effect

2000 ◽  
Vol 300-302 ◽  
pp. 545-555 ◽  
Author(s):  
Jeanne M Sirovatka ◽  
Anthony K Rappé ◽  
Richard G Finke
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Ground State ◽  
Steric Effect ◽  
Coenzyme B12 ◽  
Bond Lengths ◽  
Universal Force Field

Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters

2000 ◽  
Vol 104 (3-4) ◽  
pp. 247-251 ◽  
Author(s):  
Jacqueline Langlet ◽  
Jacqueline Berg�s ◽  
Jacqueline Caillet ◽  
Jiri Kozelka
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Force Field Parameters

The tetracycline: Mg2+ complex: A molecular mechanics force field

2006 ◽  
Vol 27 (13) ◽  
pp. 1517-1533 ◽  
Author(s):  
Alexey Aleksandrov ◽  
Thomas Simonson
Keyword(s):  
Force Field ◽  
Molecular Mechanics

AFMM: A molecular mechanics force field vibrational parametrization program

2005 ◽  
Vol 167 (1) ◽  
pp. 34-42 ◽  
Author(s):  
A.C. Vaiana ◽  
Z. Cournia ◽  
I.B. Costescu ◽  
J.C. Smith
Keyword(s):  
Force Field ◽  
Molecular Mechanics

scholarly journals IM-UFF: Extending the universal force field for interactive molecular modeling

2017 ◽  
Vol 77 ◽  
pp. 350-362 ◽  
Author(s):  
Léonard Jaillet ◽  
Svetlana Artemova ◽  
Stephane Redon
Keyword(s):  
Molecular Modeling ◽  
Force Field ◽  
Universal Force Field

scholarly journals Structural Modeling of Glutathiones Containing Selenium and Tellurium

2016 ◽  
Vol 8 (1) ◽  
pp. 102
Author(s):  
Valter A. Nascimento ◽  
Petr Melnikov ◽  
André V. D. Lanoa ◽  
Anderson F. Silva ◽  
Lourdes Z. Z. Consolo
Keyword(s):  
Molecular Mechanics ◽  
Structural Characteristics ◽  
Structural Modeling ◽  
Structural Description ◽  
Ionic Radii ◽  
X Ray ◽  
Bond Angles ◽  
Bond Lengths ◽  
Available Information ◽  
Related Compounds

<p>The comparative structural modeling of reduced and oxidized glutathiones, as well as their derivatives containing selenium and tellurium in chalcogen sites (Ch = Se, Te) has provided detailed information about the bond lengths and bond angles, filling the gap in the structural characteristics of these tri-peptides. The investigation using the molecular mechanics technique with good approximation confirmed the available information on X-ray refinements for the related compounds. It was shown that Ch-H and Ch-C bond lengths grow in parallel with the increasing chalcogen ionic radii. Although the distances C-C, C-O, and C-N are very similar, the geometry of GChChG glutathiones is rich in conformers owing to the possibility of rotation about the bridge Ch-Ch. It is confirmed that the distances Ch-Ch are essentially independent of substituents in most of chalcogen compounds from elemental chalcogens to oxydized glutathiones. The standard program Hyperchem 7.5 has proved to be an appropriate tool for the structural description of less-common bioactive compositions when direct X-ray data are missing.</p>

Sign in / Sign up

Export Citation Format

Share Document