The structural/dynamical properties of three truncated octahedral DNA nano-cages composed by identical double helices but single strand linkers with different composition, namely 7 thymidines, 7 adenines, and 7 alternated thymidines and adenines, have been investigated through classical molecular dynamics simulations. Trajectories have been analyzed to investigate the role of the linkers in defining nano-cages stability and flexibility, including possible influence on the internal cages motions. The data indicate that the cages behavior is almost identical and that the structural/dynamical parameters measured along the trajectories are not particularly affected by the presence of different bases. These results demonstrate that the constraints imposed by the nano-structure geometry are the main factor in modulating these properties
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http://dx.doi.org/10.1002/bip.22475 | DOI Listing |
Phys Chem Chem Phys
November 2024
Department of Chemistry and Physics, The University of Akron, Ohio 44325, USA.
A theoretical model has been proposed to study the structure and dynamics of aqueous vanadyl sulfate (VOSO) solution used in the conventional flow (CF) through cell design operating under varying thermodynamic conditions. Classical molecular dynamics simulations have been carried out for aqueous solutions of vanadyl sulfate (VOSO) and sulfuric acid (HSO) at two different concentrations and temperatures considering the temperature dependent degree of dissociation of sulfuric acid. The MD trajectories are used to study the equilibrium structural, dynamical properties such as viscosity, diffusivity and surface tension of the aqueous solution of vanadyl sulfate (VOSO).
View Article and Find Full Text PDFJ Chem Phys
November 2024
Departament de Fisica, Universitat Politecnica de Catalunya, Campus Nord-Edifici B4-B5, Jordi Girona 1-3, Barcelona E-08034, Spain.
Molecular dynamics simulations at constant temperature and pressure were carried out to investigate the structural, dynamical, and dielectric properties of succinonitrile in its plastic and liquid phases at several thermodynamic states. A six-site united atom model was employed with a force field incorporating an intramolecular torsional term that accurately describes gauche and trans conformers. Analysis of the radial distribution function showed that succinonitrile adopts a body-centered cubic arrangement below its melting point, transitioning to a less ordered state in the liquid phase.
View Article and Find Full Text PDFChemistryOpen
October 2024
Department of Physics, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh.
We studied the RbVSb kagome compound's structural, mechanical, thermal, and optoelectronic properties. Mulliken and Hirshfeld population analysis found ionic and covalent connections in RbVSb. The Born stability criterion shows that pure RbVSb is mechanically stable.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095-1569, United States.
Phys Chem Chem Phys
October 2024
Department of Chemistry, University of Isfahan, Isfahan 81746-73441, Iran.
In this study, we investigated the effect of DFT density functionals and dispersion correction on an imidazolium-based dicationic ionic liquid (DIL) using molecular dynamics simulations. To achieve this purpose, the electronic structures, as well as the structural and dynamical properties of [C(mim)][NTF] DIL, were obtained using the BLYP and PBE functionals, both with and without D3-correction, and the results were compared with experimental values. Radial distribution functions and structure factors revealed that applying D3-correction increases the interaction between the anion and hydrogen atoms of the rings and side chains.
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