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spartan 08' program  (Wavefunction inc)

 
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    Wavefunction inc spartan 08' program
    Spartan 08' Program, supplied by Wavefunction inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/spartan%E2%80%9908+program/spartan%E2%80%9904+program/pm38593864-372-9-12
    Average 90 stars, based on 1 article reviews
    spartan 08' program - by Bioz Stars, 2026-09
    90/100 stars

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    Related Articles

    Functional Assay:

    Article Title: Biguanide is a modifiable pharmacophore for recruitment of endogenous Zn 2+ to inhibit cysteinyl cathepsins: review and implications
    Article Snippet: The structure of the Zn 2+ complex of phenformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level.

    Article Title: Investigation of trypanothione reductase inhibitory activity by 1,3,4-thiadiazolium-2-aminide derivatives and molecular docking studies.
    Article Snippet: Ligand structures were energy minimized with the PM3 semiempirical method36 available in the Spartan’08 program (Wavefunction, Inc.) and saved in the SYBYL MOL2 file format.

    Article Title: Structural insights into cholinesterases inhibition by harmane β-carbolinium derivatives: a kinetics-molecular modeling approach.
    Article Snippet: 0031-9422/$ see front matter 2012 Elsevier Ltd. A http://dx.doi.org/10.1016/j.phytochem.2012.05.004 ⇑ Corresponding author.. Address: Departamento de 465, Km7, RJ 23890-000, Brazil.. Tel.

    Article Title: Solvent-Free Synthesis, DNA-Topoisomerase II Activity and Molecular Docking Study of New Asymmetrically N,N'-Substituted Ureas
    Article Snippet: Compounds 20–25 were constructed and energy-minimised with the PM3 semi-empirical method [28] as implemented in the Spartan’08 program (Wavefunction, Inc., Irvine, CA, USA).

    Article Title: Solvent-Free Synthesis, DNA-Topoisomerase II Activity and Molecular Docking Study of New Asymmetrically N,N'- Substituted Ureas
    Article Snippet: Compounds 20 – 25 were constructed and energy-minimised with the PM3 semi-empirical method [ ] as implemented in the Spartan’08 program (Wavefunction, Inc., Irvine, CA, USA).

    Article Title: Coordination chemistry suggests that independently observed benefits of metformin and Zn 2+ against COVID-19 are not independent
    Article Snippet: The structure of the Zn 2+ complex of metformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level.

    Article Title: Correlation of the first reduction potential of selected radiosensitizers determined by cyclic voltammetry with theoretical calculations
    Article Snippet: Miroslav GÁLa1,*, Viliam KOLIVOŠKAa2, Marta AMBROVÁb1, Ján HÍVEŠb2 and Romana SOKOLOVÁa3 a J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 182 23 Prague 8, Czech Republic; e-mail: 1 miroslav.gal@jh-inst.cas.cz, 2 viliam.kolivoska@jh-inst.cas.cz, 3 romana.sokolova@jh-inst.cas.cz b Institute of Inorganic Chemistry, Technology and Materials, Department of Inorganic Technology, Faculty of Chemical and Food Technology, STU Bratislava, Radlinského 9, 812 37 Bratislava, Slovakia; e-mail: 1 marta.ambrova@stuba.sk, 2 jan.hives@stuba.sk

    Ligand Binding Assay:

    Article Title: Biguanide is a modifiable pharmacophore for recruitment of endogenous Zn 2+ to inhibit cysteinyl cathepsins: review and implications
    Article Snippet: The structure of the Zn 2+ complex of phenformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level.

    Article Title: Investigation of trypanothione reductase inhibitory activity by 1,3,4-thiadiazolium-2-aminide derivatives and molecular docking studies.
    Article Snippet: Ligand structures were energy minimized with the PM3 semiempirical method36 available in the Spartan’08 program (Wavefunction, Inc.) and saved in the SYBYL MOL2 file format.

    Article Title: Structural insights into cholinesterases inhibition by harmane β-carbolinium derivatives: a kinetics-molecular modeling approach.
    Article Snippet: 0031-9422/$ see front matter 2012 Elsevier Ltd. A http://dx.doi.org/10.1016/j.phytochem.2012.05.004 ⇑ Corresponding author.. Address: Departamento de 465, Km7, RJ 23890-000, Brazil.. Tel.

    Article Title: Solvent-Free Synthesis, DNA-Topoisomerase II Activity and Molecular Docking Study of New Asymmetrically N,N'-Substituted Ureas
    Article Snippet: Compounds 20–25 were constructed and energy-minimised with the PM3 semi-empirical method [28] as implemented in the Spartan’08 program (Wavefunction, Inc., Irvine, CA, USA).

    Article Title: Solvent-Free Synthesis, DNA-Topoisomerase II Activity and Molecular Docking Study of New Asymmetrically N,N'- Substituted Ureas
    Article Snippet: Compounds 20 – 25 were constructed and energy-minimised with the PM3 semi-empirical method [ ] as implemented in the Spartan’08 program (Wavefunction, Inc., Irvine, CA, USA).

    Article Title: Coordination chemistry suggests that independently observed benefits of metformin and Zn 2+ against COVID-19 are not independent
    Article Snippet: The structure of the Zn 2+ complex of metformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level.

    Article Title: Correlation of the first reduction potential of selected radiosensitizers determined by cyclic voltammetry with theoretical calculations
    Article Snippet: Miroslav GÁLa1,*, Viliam KOLIVOŠKAa2, Marta AMBROVÁb1, Ján HÍVEŠb2 and Romana SOKOLOVÁa3 a J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 182 23 Prague 8, Czech Republic; e-mail: 1 miroslav.gal@jh-inst.cas.cz, 2 viliam.kolivoska@jh-inst.cas.cz, 3 romana.sokolova@jh-inst.cas.cz b Institute of Inorganic Chemistry, Technology and Materials, Department of Inorganic Technology, Faculty of Chemical and Food Technology, STU Bratislava, Radlinského 9, 812 37 Bratislava, Slovakia; e-mail: 1 marta.ambrova@stuba.sk, 2 jan.hives@stuba.sk



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    The metformin–Zn 2+ complex computed as “in vacuo”. The structure of the Zn 2+ complex of metformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level. Zn 2+ forms a 1:1 bidentate complex through the lone electron pairs of imino nitrogens at the 2 and 4 positions of biguanide. Experimental evidence indicates that the 2 and 4 nitrogen positions remain protonated as computed. The charge on the complex is 2+; however, electron density is transferred from metformin to Zn 2+ . Counterions of a biological mixture are not shown. The metformin complex leaves unoccupied ligand-binding sites of Zn 2+ exposed to interactions with additional ligands. Many metabolites and macromolecules can undergo ligand exchange with the dissociable metformin–Zn 2+ (see text). Metformin can form a mixed (heteroleptic) complex with an endogenous biomolecule coordinated around the central metal cation. Zn 2+ is shown in green, carbon: black, nitrogen: blue, hydrogen: white. The surface potential gradation in the mesh is as indicated in Fig.

    Journal: Biometals

    Article Title: Coordination chemistry suggests that independently observed benefits of metformin and Zn 2+ against COVID-19 are not independent

    doi: 10.1007/s10534-024-00590-5

    Figure Lengend Snippet: The metformin–Zn 2+ complex computed as “in vacuo”. The structure of the Zn 2+ complex of metformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level. Zn 2+ forms a 1:1 bidentate complex through the lone electron pairs of imino nitrogens at the 2 and 4 positions of biguanide. Experimental evidence indicates that the 2 and 4 nitrogen positions remain protonated as computed. The charge on the complex is 2+; however, electron density is transferred from metformin to Zn 2+ . Counterions of a biological mixture are not shown. The metformin complex leaves unoccupied ligand-binding sites of Zn 2+ exposed to interactions with additional ligands. Many metabolites and macromolecules can undergo ligand exchange with the dissociable metformin–Zn 2+ (see text). Metformin can form a mixed (heteroleptic) complex with an endogenous biomolecule coordinated around the central metal cation. Zn 2+ is shown in green, carbon: black, nitrogen: blue, hydrogen: white. The surface potential gradation in the mesh is as indicated in Fig.

    Article Snippet: The structure of the Zn 2+ complex of metformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level.

    Techniques: Functional Assay, Ligand Binding Assay