Dataset Information

Tungsten and Molybdenum Heteropolyanions with Different Central Ions-Correlation between Theory and Experiment.

ABSTRACT: Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo12O40]n- and [XW12O40]n- anions with different heteroatoms (X = Zn2+, B3+, Al3+, Ga3+, Si4+, Ge4+, P5+, As5+, and S6+). The influence of solvent on redox properties of heteropolyanions was discussed. For [XW12O40]n- systems two linear correlation: first, between the experimental redox potential and energies of LUMO orbital; and second, between the experimental redox potential and total energy interaction (calculated between internal tetrahedron (XO4n-), and rest of Kegging anion skeleton, (W12O36)) were designated. Taking into account the similarity of XW12O40n- and XMo12O40n- systems (in geometry and electronic structure), the estimated redox potential of molybdenum heteropolyanions (with X being p block elements) in different solvent were proposed.

SUBMITTER: Niemiec P

PROVIDER: S-EPMC8747034 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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Tungsten and Molybdenum Heteropolyanions with Different Central Ions-Correlation between Theory and Experiment.

Niemiec Piotr P Tokarz-Sobieraj Renata R Witko Małgorzata M

Molecules (Basel, Switzerland) 20211229 1

Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo12O40]n- and [XW12O40]n- anions with different heteroatoms (X = Zn2+, B3+, Al3+, Ga3+, Si4+, Ge4+, P5+, As5+, and S6+). The influence of solvent on redox properties of heteropolyanions was discussed. For [XW12</su ...[more]

PMID: 35011418

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Project description:Understanding the mechanisms that trigger chromatin compaction, its patterns, and the factors they depend on, is a fundamental and still open question in Biology. Chromatin compacts and reinforces DNA and is a stable but dynamic structure, to make DNA accessible to proteins. In recent years, computational advances have provided larger amounts of data and have made large-scale simulations more viable. Experimental techniques for the extraction and reconstitution of chromatin fibers have improved, reinvigorating theoretical and experimental interest in the topic and stimulating debate on points previously considered as certainties regarding chromatin. A great assortment of approaches has emerged, from all-atom single-nucleosome or oligonucleosome simulations to various degrees of coarse graining, to polymer models, to fractal-like structures and purely topological models. Different fiber-start patterns have been studied in theory and experiment, as well as different linker DNA lengths. DNA is a highly charged macromolecule, making ionic and electrostatic interactions extremely important for chromatin topology and dynamics. Indeed, the repercussions of varying ionic concentration have been extensively examined at the computational level, using all-atom, coarse-grained, and continuum techniques. The presence of high-curvature AT-rich segments in DNA can cause conformational variations, attesting to the fact that the role of DNA is both structural and electrostatic. There have been some tentative attempts to describe the force fields governing chromatin conformational changes and the energy landscapes of these transitions, but the intricacy of the system has hampered reaching a consensus. The study of chromatin conformations is an intrinsically multiscale topic, influenced by a wide range of biological and physical interactions, spanning from the atomic to the chromosome level. Therefore, powerful modeling techniques and carefully planned experiments are required for an overview of the most relevant phenomena and interactions. The topic provides fertile ground for interdisciplinary studies featuring a synergy between theoretical and experimental scientists from different fields and the cross-validation of respective results, with a multi-scale perspective. Here, we summarize some of the most representative approaches, and focus on the importance of electrostatics and solvation, often overlooked aspects of chromatin modeling.

Dataset Information

Tungsten and Molybdenum Heteropolyanions with Different Central Ions-Correlation between Theory and Experiment.

Publications

Tungsten and Molybdenum Heteropolyanions with Different Central Ions-Correlation between Theory and Experiment.

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