Molecular Mechanics (MM3*) Force Field Parameters for Calculations on Palladium Olefin Complexes with Phosphorus Ligands

1999 ◽  
Vol 18 (22) ◽  
pp. 4574-4583 ◽  
Author(s):  
Helena Hagelin ◽  
Mats Svensson ◽  
Björn Åkermark ◽  
Per-Ola Norrby
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Phosphorus Ligands ◽  
Mm3 Force Field ◽  
Force Field Parameters

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

scholarly journals Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field

2019 ◽  
Vol 123 (13) ◽  
pp. 2991-2999 ◽  
Author(s):  
R. J. Shannon ◽  
B. Hornung ◽  
D. P. Tew ◽  
D. R. Glowacki
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Mm3 Force Field

Molecular Mechanics Studies on MFI Type Zeolites. 1. Effect of p-Xylene Adsorption on the Zeolite Structure

1992 ◽  
Vol 57 (4) ◽  
pp. 675-680 ◽  
Author(s):  
Erik de Vos Burchart ◽  
Bert van der Linden ◽  
Herman van Bekkum ◽  
Bastiaan van de Graaf
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Organic Molecules ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Mechanics Model ◽  
Organic Zeolite ◽  
Molecular Mechanics Model ◽  
Mm3 Force Field

The effect of the adsorption of p-xylene on the all-silica MFI-structure is simulated with our molecular mechanics model. From experimental measurements it is known that the symmetry of the framework changes from monoclinic (space group P21/n.1.1.) towards orthorhombic (space group P212121) upon adsorption of p-xylene up to eight molecules per unit cell. The experimentally observed change in the geometry of the zeolite upon p-xylene adsorption is compared with that calculated by molecular mechanics. For the calculations our force field for all-silica zeolites is used in combination with the MM3 force field for organic molecules. Parameters for the organic-zeolite interactions are obtained by combination of the two force fields.

Molecular mechanics. The MM3 force field for alkenes

1990 ◽  
Vol 11 (7) ◽  
pp. 848-867 ◽  
Author(s):  
Norman L. Allinger ◽  
Fanbing Li ◽  
Liqun Yan
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Mm3 Force Field

A new spectroscopic molecular mechanics force field. Parameters for proteins

1995 ◽  
Vol 102 (21) ◽  
pp. 8586-8605 ◽  
Author(s):  
Philippe Derreumaux ◽  
Gérard Vergoten
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Force Field Parameters
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