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Information Journal Paper

Title

MOLECULAR ORBITAL CALCULATION ON METHOTEROXATE INTERACTION WITH TI AND K USING DENSITY FUNCTIONAL THEORY

Pages

  45-52

Keywords

THE DENSITY FUNCTION THEORY (DFT)Q2
MTXQ2

Abstract

 In this study abinitio calculations is used to determine the location of active ligand.Using the GAUSSIAN 09 software DFT calculations have been carried out on the anti-cancer drug methotrexate.Full geometry OPTIMIZATION and calculation of the full theory using B3L VP/6-31 G * and B3LYP/lanl2dz method and basis set was on methotrexate Interaction.The ratio between all parameters such as the difference between energies, geometrical parameters, the Electron on the atoms, the HOMO and LUMO energies and dipole moments are also obtained. HOMO located on the L-glutamate groups and LUMO®HOMO transition, implicated transmission electron density of L-glutamate to 2,4-diaminopteridine. Moreover, the orbital significantly overlap in their positions for MTX.

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    • Cite

    APA: Copy

    ASADZADEH, BEHNAM, & EBRAHIMIASL, SAEIDEH. (2012). MOLECULAR ORBITAL CALCULATION ON METHOTEROXATE INTERACTION WITH TI AND K USING DENSITY FUNCTIONAL THEORY. THE APPLICATION OF CHEMISTRY IN ENVIRONMENT, 3(11), 45-52. SID. https://sid.ir/paper/236395/en

    Vancouver: Copy

    ASADZADEH BEHNAM, EBRAHIMIASL SAEIDEH. MOLECULAR ORBITAL CALCULATION ON METHOTEROXATE INTERACTION WITH TI AND K USING DENSITY FUNCTIONAL THEORY. THE APPLICATION OF CHEMISTRY IN ENVIRONMENT[Internet]. 2012;3(11):45-52. Available from: https://sid.ir/paper/236395/en

    IEEE: Copy

    BEHNAM ASADZADEH, and SAEIDEH EBRAHIMIASL, “MOLECULAR ORBITAL CALCULATION ON METHOTEROXATE INTERACTION WITH TI AND K USING DENSITY FUNCTIONAL THEORY,” THE APPLICATION OF CHEMISTRY IN ENVIRONMENT, vol. 3, no. 11, pp. 45–52, 2012, [Online]. Available: https://sid.ir/paper/236395/en

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