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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 05338naa a2200517 4500 | |
| 001 | oai:DiVA.org:ltu-89859 | |
| 003 | SwePub | |
| 008 | 220324s2022 | |||||||||||000 ||eng| | |
| 009 | oai:DiVA.org:su-203458 | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-898592 URI |
| 024 | 7 | a https://doi.org/10.3389/fchem.2022.8369942 DOI |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-2034582 URI |
| 040 | a (SwePub)ltud (SwePub)su | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Vasiliu, Tudoru Centre of Advanced Research in Bionanoconjugates and Biopolymers “Petru Poni” Institute of Macromolecular Chemistry, Iasi, Romania4 aut |
| 245 | 1 0 | a Caging Polycations: Effect of Increasing Confinement on the Modes of Interaction of Spermidine3+ With DNA Double Helices |
| 264 | c 2022-02-25 | |
| 264 | 1 | b Frontiers Media S.A.c 2022 |
| 338 | a print2 rdacarrier | |
| 500 | a Validerad;2022;Nivå 2;2022-03-24 (joosat);Funder: National Academy of Sciences of Ukraine (0120U100855); Ministry of Research and Innovation of Romania (CNCS - UEFISCDI, project number PN-III-P4-ID-PCCF-2016-0050, within PNCDI III); Progetto Fondazione di Sardegna (F72F20000230007); Regione Autonoma della Sardegna (RASSR81788-2017) | |
| 520 | a Polyamines have important roles in the modulation of the cellular function and are ubiquitous in cells. The polyamines putrescine2+, spermidine3+, and spermine4+ represent the most abundant organic counterions of the negatively charged DNA in the cellular nucleus. These polyamines are known to stabilize the DNA structure and, depending on their concentration and additional salt composition, to induce DNA aggregation, which is often referred to as condensation. However, the modes of interactions of these elongated polycations with DNA and how they promote condensation are still not clear. In the present work, atomistic molecular dynamics (MD) computer simulations of two DNA fragments surrounded by spermidine3+ (Spd3+) cations were performed to study the structuring of Spd3+ “caged” between DNA molecules. Microsecond time scale simulations, in which the parallel DNA fragments were constrained at three different separations, but allowed to rotate axially and move naturally, provided information on the conformations and relative orientations of surrounding Spm3+ cations as a function of DNA-DNA separation. Novel geometric criteria allowed for the classification of DNA-Spd3+ interaction modes, with special attention given to Spd3+ conformational changes in the space between the two DNA molecules (caged Spd3+). This work shows how changes in the accessible space, or confinement, around DNA affect DNA-Spd3+ interactions, information fundamental to understanding the interactions between DNA and its counterions in environments where DNA is compacted, e.g. in the cellular nucleus. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Fysikalisk kemi0 (SwePub)104022 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Physical Chemistry0 (SwePub)104022 hsv//eng |
| 650 | 7 | a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng |
| 653 | a polyamine | |
| 653 | a condensation | |
| 653 | a DNA | |
| 653 | a counterion | |
| 653 | a molecular dynamics | |
| 653 | a Energiteknik | |
| 653 | a Energy Engineering | |
| 700 | 1 | a Mocci, Francescau Dipartimento di Scienze Chimiche e Geologiche, Cagliari University, Cagliari, Italy4 aut |
| 700 | 1 | a Laaksonen, Aatto,d 1949-u Stockholms universitet,Luleå tekniska universitet,Energivetenskap,Centre of Advanced Research in Bionanoconjugates and Biopolymers “Petru Poni” Institute of Macromolecular Chemistry, Iasi, Romania; Dipartimento di Scienze Chimiche e Geologiche, Cagliari University, Cagliari, Italy; Division of Physical Chemistry, Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, Sweden; State Key Laboratory of Materials-Oriented and Chemical Engineering, Nanjing Tech University, Nanjing, China,Institutionen för material- och miljökemi (MMK),“Petru Poni” Institute of Macromolecular Chemistry, Romania; Cagliari University, Italy; Luleå University of Technology, Sweden; Nanjing Tech University, China4 aut0 (Swepub:su)aatto |
| 700 | 1 | a Engelbrecht, Leon De Villiersu Dipartimento di Scienze Chimiche e Geologiche, Cagliari University, Cagliari, Italy4 aut |
| 700 | 1 | a Perepelytsya, Sergiyu Bogolyubov Institute for Theoretical Physics of the NAS of Ukraine, Kyiv, Ukraine4 aut |
| 710 | 2 | a Centre of Advanced Research in Bionanoconjugates and Biopolymers “Petru Poni” Institute of Macromolecular Chemistry, Iasi, Romaniab Dipartimento di Scienze Chimiche e Geologiche, Cagliari University, Cagliari, Italy4 org |
| 773 | 0 | t Frontiers in Chemistryd : Frontiers Media S.A.g 10q 10x 2296-2646 |
| 856 | 4 | u https://doi.org/10.3389/fchem.2022.836994y Fulltext |
| 856 | 4 | u https://www.frontiersin.org/articles/10.3389/fchem.2022.836994/pdf |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-89859 |
| 856 | 4 8 | u https://doi.org/10.3389/fchem.2022.836994 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-203458 |
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