Molecular-mechanical studies of Z-DNA: A comparison of the structural and energetic properties of Z- and B-DNA

Biopolymers ◽  
1982 ◽  
Vol 21 (10) ◽  
pp. 1945-1969 ◽  
Author(s):  
Peter Kollman ◽  
Paul Weiner ◽  
Gary Quigley ◽  
Andrew Wang
Keyword(s):  
Energetic Properties ◽  
Z Dna ◽  
Mechanical Studies

Structural, Spectral and Mechanical Studies of Picric Acid-Doped Glycine Lithium Sulphate Crystals

2011 ◽  
Vol 3 (11) ◽  
pp. 456-458
Author(s):  
D. Jencyline Navarani ◽  
◽  
P. Selvarajan P. Selvarajan
Keyword(s):  
Picric Acid ◽  
Lithium Sulphate ◽  
Mechanical Studies

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

scholarly journals The Zab Domain of the Human RNA Editing Enzyme ADAR1 Recognizes Z-DNA When Surrounded by B-DNA

2000 ◽  
Vol 275 (35) ◽  
pp. 26828-26833
Author(s):  
Yang-Gyun Kim ◽  
Ky Lowenhaupt ◽  
Stefan Maas ◽  
Alan Herbert ◽  
Thomas Schwartz ◽  
...  
Keyword(s):  
Rna Editing ◽  
Z Dna ◽  
Editing Enzyme

Energetic isomers of bridged oxadiazole nitramines: the effect of asymmetric heterocyclics on stability and energetic properties

2021 ◽  
Vol 50 (38) ◽  
pp. 13286-13293
Author(s):  
Sicheng Liao ◽  
Tianlin Liu ◽  
Zhiyu Zhou ◽  
Kangcai Wang ◽  
Siwei Song ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Comparative Study ◽  
Energetic Properties

A series of asymmetric oxadiazole nitramine compounds were designed and synthesized, and a comparative study of detonation, sensitivity, and thermal properties of three oxadiazole nitramine isomers is made.

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