scholarly journals Consistent force field for metalloporphyrins

2010 ◽  
Vol 75 (12) ◽  
pp. 1671-1683
Author(s):  
Ljubica Andjelkovic ◽  
Sonja Grubisic ◽  
Ivana Djordjevic ◽  
Matija Zlatar ◽  
Svetozar Niketic ◽  
...  
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Molecular Mechanics ◽  
Metal Ion ◽  
Graphite Layer ◽  
Normal Coordinate ◽  
Out Of Plane ◽  
Equilibrium Structures ◽  
Ion Size ◽  
Consistent Force Field

Molecular mechanics (MM) calculations to analyze the puckering of metalloporphyrins isolated and adsorpted on a graphite layer (0001) as a function of metal ion size and the peripheral substitution are presented. The Consistent Force Field (CFF) program was used with new parameters for metalloporphyrins, which included an out-of-plane bending function. Normal-coordinate Structural Decomposition (NSD) analysis was performed on the equilibrium structures obtained by MM calculations. The conformers were also stereochemically characterized and compared with available experimental data and with conformers obtained in a previous MM study.

More rigid macrocyclic ligands that show metal ion size-based selectivity. Crystallographic, molecular mechanics, and formation constant study of the complexes of bridged cyclen

1988 ◽  
Vol 110 (9) ◽  
pp. 2788-2794 ◽  
Author(s):  
Robert D. Hancock ◽  
Susan M. Dobson ◽  
Ann. Evers ◽  
Peter W. Wade ◽  
M. Patrick. Ngwenya ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Metal Ion ◽  
Formation Constant ◽  
Macrocyclic Ligands ◽  
Ion Size

Force field for in-plane vibrations of terephthalonitrile

1989 ◽  
Vol 54 (1) ◽  
pp. 18-27 ◽  
Author(s):  
Juan F. Arenas ◽  
Juan I. Marcos ◽  
Francisco J. Ramírez
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Normal Coordinates ◽  
Internal Coordinates ◽  
Isotopic Shifts ◽  
Quadratic Force Field ◽  
Semi Empirical

The general quadratic force field for the in-plane vibrations of terephthalonitrile was calculated by the semi-empirical MINDO/3 method. This force field was refined to the frequencies observed experimentally for terephthalonitrile and isotopic shifts of terephthalonitrile-[15N2]. The refined frequencies reproduce the experimental data with errors less than 0.5%. The normal coordinates and the force field in internal coordinates were also calculated from the refined field.

Molecular Mechanics Calculations and the Metal Ion Selective Extraction of Lanthanoids

1998 ◽  
Vol 37 (13) ◽  
pp. 3310-3315 ◽  
Author(s):  
Peter Comba ◽  
Karsten Gloe ◽  
Katsutoshi Inoue ◽  
Torsten Krüger ◽  
Holger Stephan ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Metal Ion ◽  
Selective Extraction ◽  
Molecular Mechanics Calculations

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 formation of thymidine-based T-tetramers with remarkable structural and metal ion size effects

2011 ◽  
Vol 9 (4) ◽  
pp. 1030-1033 ◽  
Author(s):  
Qun Luo ◽  
Dayong Wu ◽  
Shixiong Liu ◽  
Daihua Tang ◽  
Yong Huang ◽  
...  
Keyword(s):  
Size Effects ◽  
Metal Ion ◽  
Ion Size

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
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