https://www.socictopen.socict.org/files/original/faaef3b3a33e8d2d839ed042631abc1a.pdf 39120c31cb4bac3e7de3b3df6fce0af1 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Coronavirus Description An account of the resource Dominio científico: Coronavirus Text A resource consisting primarily of words for reading. Examples include books, letters, dissertations, poems, newspapers, articles, archives of mailing lists. Note that facsimiles or images of texts are still of the genre Text. Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Search for conformation of thiosemicarbazone reagents and their complexes with metals by using Monte Carlo and docking simulation Creator An entity primarily responsible for making the resource Nguyen Minh Quang, Tran Xuan Mau, Pham Nu Ngoc Han, Pham Van Tat Description An account of the resource In this study, the conformation of ML2 complexes of new thiosemicarbazone reagents with metal cations Cd2+, Ni2+, Cu2+, Hg2+, Pb2+, Mn2+, and Zn2+ is investigated. The methods include MM+ and PM3 calculations with the Monte Carlo techniques using the Metropolis algorithm in the temperature range of 298–473 K. The initial selection conformation was carried out randomly after 15 repeated conformations, and 30 conformations were rejected. The conformations were chosen to change by changing the torsional-dihedral angles at the position of the metal cation associated with the donor atoms N and S of the thiosemicarbazone reagents. This was performed by randomly changing the dihedral angles to create new structures, and then the energy values of these angles were minimized with the PM3 and MM+ calculation. The lowest suitable energies were accumulated, while high- or duplicate-energy structures were discarded. The docking method was also employed to screen the most suitable metal-thiosemicarbazone complexes that bind to the active site on the SARS-CoV-2 protein. The docking method enabled us to choose the molecular conformation of the most significant Cd2+-thiosemicarbazone complex. Date A point or period of time associated with an event in the lifecycle of the resource 2020 Subject The topic of the resource SARS-CoV-2, Monte Carlo simulation, thiosemicarbazone reagent, pm3 and mm calculation Identifier An unambiguous reference to the resource within a given context 10.26459/hueuni-jns.v129i1D.5432 Source A related resource from which the described resource is derived Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên Publisher An entity responsible for making the resource available HUJOS Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Science, Science (General)