Quantum chemical calculations of warfarin sodium, warfarin and its metabolites

Date

2008-07-01

Author

Tekin, Emine Deniz (Calisir)
ERKOÇ, Figen
YILDIZ, İLKAY
Erkoç, Şakir

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

214
views

0
downloads

The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.

Subject Keywords

Warfarin, Semi-empirical method, ab initio calculation, Density functional method

URI

https://hdl.handle.net/11511/55945

Journal

COMMUNICATIONS IN COMPUTATIONAL PHYSICS

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Quantum-chemical treatment of the linoleic acid molecule and two of its conjugated isomers Kurban, Sevil; ERKOÇ, Figen; Erkoç, Şakir (Wiley, 2009-10-01) The structural, vibrational and electronic properties of die linoleic acid molecule and two of its conjugated isomers were investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (PM3), and the density functional theory (B3LYP) calculations. The geometries of the considered molecules were optimized; the vibrational dynamics and the electronic properties were calculated in their ground states in the gas phase. It was found...
Computational studies on nitratoethylnitramine (NENA), its tautomers and charged forms Türker, Burhan Lemi; Atalar, Taner (2009-02-15) An energetic material, nitratoethylnitramine (NENA), its tautomers and also its charged forms are considered quantum chemically, using various basis sets at the levels of ab initio and density functional theories (DFT). NENA has been found to be sensitive to negative charge development, resulting in rupture of O-NO(2) bond. Also conformational and molecular dynamics (MD) studies have been performed on NENA. Various geometrical parameters, energies and infrared spectra have been obtained and discussed. Also,...
Quantum chemical investigation of thalidomide molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14) The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.
Molecular-dynamics simulation of radiation damage on copper clusters Erkoç, Şakir (2000-07-01) The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5- 50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.
Cluster, surface and bulk properties of ZnCd binary alloys: Molecular-dynamics simulations Erkoç, Şakir (2005-01-01) The structural and electronic properties of isolated neutral Zn Cd-n clusters for m+n <= 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissosiation channels of the clusters considered have been obtained. An empirical many-body potential energy function (PEF), which comprices two- and three-body atomic interactions, has been developed to investigate the structural features ...

Citation Formats

E. D. (. Tekin, F. ERKOÇ, İ. YILDIZ, and Ş. Erkoç, “Quantum chemical calculations of warfarin sodium, warfarin and its metabolites,” COMMUNICATIONS IN COMPUTATIONAL PHYSICS, pp. 161–176, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/55945.