Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence

2009 ◽  
Vol 5 (3) ◽  
pp. 530-539 ◽  
Author(s):  
Ivan Tubert-Brohman ◽  
Maurus Schmid ◽  
Markus Meuwly
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Organometallic Compounds ◽  
Trans Influence

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

Plural Origins of Molecular Homochirality in Our Biota Part II. The Relative Stabilities of Homochiral and Mixed Oligoribotides and Peptides

1997 ◽  
Vol 52 (1-2) ◽  
pp. 89-96 ◽  
Author(s):  
Thereza Amélia Soares ◽  
Roberto Dias Lins ◽  
Ricardo Longo ◽  
Richard Garratt ◽  
Ricardo Ferreira
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Force Field ◽  
Molecular Mechanics ◽  
Computer Simulations ◽  
The Other ◽  
Amino Acid Residues ◽  
Relative Stabilities ◽  
Amber Force Field ◽  
Cross Inhibition

Abstract By computer simulations -molecular mechanics and molecular dynamics with the amber force field (Weiner et al., (1986), J. Comp. Chem. 7, 2 30-252) -we have determined the stabilities of oligoribotide strands built with ᴅ -and ʟ-riboses, and of peptide chains with ᴅ -and ʟ-amino acid residues. In particular, complementary double-chains of oligoribotides were studied, since they are an important feature of the growing mechanism of modern nucleic acids. Peptide chains on the other hand, grow without need of a template. We found that mixed oligoribotides are less stable than homochiral ones, and that this chiral effect is less noticeable in peptide chains. The results support the interpretation that ʟ-riboses act as terminators to the template-assisted growth of oligo-r-Gᴅ (enantiomeric cross-inhibition; Joyce et al., (1987), Proc. Natl. Acad. Sci. USA 84, 4398-4402). Based on this effect, a chemical pathway is proposed which could, under assumed prebiotic conditions, bypass the hindrance of homochiral growth.

Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry

2004 ◽  
Vol 108 (4) ◽  
pp. 621-627 ◽  
Author(s):  
George A. Kaminski ◽  
Harry A. Stern ◽  
B. J. Berne ◽  
Richard A. Friesner
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics
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