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      Dataset for the Synthesis of Boron-Dipyrrin Dyes, their fluorescent properties, their interaction with proteins, Triton-X-based surfactants, and micellar clusterization approaches to validation based on fluorescent dyes

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          Abstract

          The data presented here refer to the research article by Aleksei V. Solomonov, Yuriy S. Marfin, Alexander B. Tesler, Dmitry A. Merkushev, Elizaveta A. Bogatyreva, Elena V. Antina, Evgeniy V. Rumyantsev, and Ulyana Shimanovich “Spanning BODIPY fluorescence with self-assembled micellar clusters”, Colloids and Surfaces B: Biointerfaces, 216, 2022, 112532. The present article provides details on optical characterization for a set of meso- and tetra-substituted boron-dipyrrin (BODIPY) complexes encapsulated inside of self-assembled Triton-X-based micellar coordination clusters (MCCs), based on Triton-X family surfactants. Changes in the optical properties of the BODIPY complexes upon interaction with bovine serum albumin, in a binary mixture of THF:H 2O and titrated with Triton TX-114, were evaluated. The optical properties and the formation kinetics of the BODIPY-based MCCs and the BODIPY-supported micelle chelator aggregates (MCAs) are presented as well. The presented data provide additional insights into the structural and formation aspects of both the traditional and newly obtained micellar coordination clusters for their future optimization, control, and application. The synthetic procedures for the synthesis of a set of meso- and tetra-substituted BODIPY complexes and their optical properties in different media are also presented. The research is related to the paper (Solomonov et al., 2022).

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          UCSF ChimeraX : Structure visualization for researchers, educators, and developers

          UCSF ChimeraX is the next-generation interactive visualization program from the Resource for Biocomputing, Visualization, and Informatics (RBVI), following UCSF Chimera. ChimeraX brings (a) significant performance and graphics enhancements; (b) new implementations of Chimera's most highly used tools, many with further improvements; (c) several entirely new analysis features; (d) support for new areas such as virtual reality, light-sheet microscopy, and medical imaging data; (e) major ease-of-use advances, including toolbars with icons to perform actions with a single click, basic "undo" capabilities, and more logical and consistent commands; and (f) an app store for researchers to contribute new tools. ChimeraX includes full user documentation and is free for noncommercial use, with downloads available for Windows, Linux, and macOS from https://www.rbvi.ucsf.edu/chimerax.
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            CHARMM-GUI: a web-based graphical user interface for CHARMM.

            CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories. CHARMM-GUI, http://www.charmm-gui.org, has been developed to provide a web-based graphical user interface to generate various input files and molecular systems to facilitate and standardize the usage of common and advanced simulation techniques in CHARMM. The web environment provides an ideal platform to build and validate a molecular model system in an interactive fashion such that, if a problem is found through visual inspection, one can go back to the previous setup and regenerate the whole system again. In this article, we describe the currently available functional modules of CHARMM-GUI Input Generator that form a basis for the advanced simulation techniques. Future directions of the CHARMM-GUI development project are also discussed briefly together with other features in the CHARMM-GUI website, such as Archive and Movie Gallery. 2008 Wiley Periodicals, Inc.
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                Author and article information

                Contributors
                Journal
                Data Brief
                Data Brief
                Data in Brief
                Elsevier
                2352-3409
                12 July 2022
                August 2022
                12 July 2022
                : 43
                : 108464
                Affiliations
                [a ]Department of Molecular Chemistry and Materials Science, Faculty of Chemistry, Weizmann Institute of Science, Rehovot 7610001, Israel
                [b ]Department of Inorganic Chemistry, Ivanovo State University of Chemistry and Technology, 7 Sheremetevskij prosp., Ivanovo 153000, Russian Federation
                [c ]Department of Materials Science and Engineering, Friedrich-Alexander University Erlangen-Nuremberg, 7 Martensstrasse, Erlangen 91056, Germany
                [d ]G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, 1 Akademicheskaya St., Ivanovo 153045, Russian Federation
                [e ]Ivanovo State Polytechnical University, 20 8th Marta St., Ivanovo 153037, Russian Federation
                Author notes
                [** ]Corresponding author at: Department of Inorganic Chemistry, Ivanovo State University of Chemistry and Technology, 7 Sheremetevskij prosp., Ivanovo 153000, Russian Federation. evr@ 123456isuct.ru
                Article
                S2352-3409(22)00659-X 108464
                10.1016/j.dib.2022.108464
                9326131
                2604de3c-2210-4a35-ba4a-b07d836df262
                © 2022 The Author(s)

                This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

                History
                : 7 June 2022
                : 5 July 2022
                : 7 July 2022
                Categories
                Data Article

                surfactant micelles,self-assembly,fluorescent dyes,bodipy,synthesis,solubilization,encapsulation,proteins

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