Influence of compatible solute ectoine on distinct DNA structures: thermodynamic insights into molecular binding mechanisms and destabilization effects

2018 ◽  
Vol 20 (40) ◽  
pp. 25861-25874 ◽  
Author(s):  
Ewa Anna Oprzeska-Zingrebe ◽  
Susann Meyer ◽  
Alexander Roloff ◽  
Hans-Jörg Kunte ◽  
Jens Smiatek
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Compatible Solute ◽  
Dna Hairpins ◽  
Dna Structures ◽  
Molecular Binding ◽  
Theoretical Approaches ◽  
Dynamics Simulations ◽  
Binding Mechanisms

We study ectoine-induced destabilization effects on DNA hairpins by a combination of atomistic molecular dynamics simulations, experiments, and theoretical approaches.

Molecular Dynamics Simulations of Ion Beam Mixing

1991 ◽  
Vol 223 ◽  
Author(s):  
A. M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Ion Beam ◽  
Dynamics Simulation ◽  
Ion Beam Mixing ◽  
Theoretical Approaches ◽  
Dynamics Simulations

ABSTRACTThis work presents a molecular dynamics simulation of the intermixing of a metallic bilayer. The aim of the simulation is to elicit, in a more rigourous manner than in standard theoretical approaches, trends and phenomena taking place during the post-collisional stage of the cascade.

scholarly journals How does an amorphous surface influence molecular binding? – ovocleidin-17 and amorphous calcium carbonate

2015 ◽  
Vol 17 (26) ◽  
pp. 17494-17500 ◽  
Author(s):  
Colin L. Freeman ◽  
John H. Harding ◽  
David Quigley ◽  
P. Mark Rodger
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Molecular Dynamics Simulations ◽  
Amorphous Calcium Carbonate ◽  
Molecular Binding ◽  
Dynamics Simulations ◽  
Amorphous Surface

Molecular dynamics simulations of the protein ovocleidin-17 binding to the surface of amorphous calcium carbonate highlighting the residues contacting the surface.

scholarly journals All-atom molecular dynamics simulations of spin labelled double and single-strand DNA for EPR studies

2018 ◽  
Vol 20 (19) ◽  
pp. 13461-13472 ◽  
Author(s):  
C. Prior ◽  
L. Danilāne ◽  
V. S. Oganesyan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Single Strand ◽  
Epr Spectra ◽  
Dna Structures ◽  
Dynamics Simulations

Prediction of motional EPR spectra of spin labelled DNA structures from fully atomistic MD simulations.

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