Prediction of selective bioreductive anti-tumour, anti-folate activity using a modified ab initio method for calculating enzyme–inhibitor interaction energies

The character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The 'atoms in molecules' methodology was used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. Natural bond orbital (NBO) analysis demonstrated the charge transfer in the study of the nature of the intermolecular interactions. The aromaticity of these compounds was predicted in light of the nucleus-independent chemical shift (NICS).

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EVALUATION OF INTERACTION ENERGIES AND THERMODYNAMIC PROPERTIES IN BINARY MIXTURE OF REACTIVE ORANGE 107 DYE + TRITON X-114 SURFACTANT AT 303.15, 313.15 & 323.15K: AB INITIO METHOD & EXPERIMENT.

International Journal of Research in Engineering and Technology ◽

10.15623/ijret.2013.0208068 ◽

2013 ◽

Vol 02 (08) ◽

pp. 442-454

Author(s):

Appusamy Arunagiri .

Keyword(s):

Thermodynamic Properties ◽

Binary Mixture ◽

Ab Initio ◽

Interaction Energies ◽

Ab Initio Method ◽

Reactive Orange ◽

Triton X

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Ion solvation by dipolar aprotic solvents. An ab initio study

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19870006 ◽

1987 ◽

Vol 52 (1) ◽

pp. 6-13 ◽

Cited By ~ 2

Author(s):

Petr Kyselka ◽

Zdeněk Havlas ◽

Ivo Sláma

Keyword(s):

Ab Initio ◽

Geometry Optimization ◽

Molecular Structures ◽

Dimethyl Sulphoxide ◽

Ion Solvation ◽

Interaction Energies ◽

Ab Initio Study ◽

Solvation Energies ◽

Dipolar Aprotic Solvents ◽

Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

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Investigation of pressure dependence of mechanical properties of SbSI compound in paraelectric phase by Ab Initio method

Computational Condensed Matter ◽

10.1016/j.cocom.2021.e00568 ◽

2021 ◽

pp. e00568

Author(s):

Tahsin Özer

Keyword(s):

Mechanical Properties ◽

Ab Initio ◽

Pressure Dependence ◽

Paraelectric Phase ◽

Ab Initio Method

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Calculating Fundamental Vibrational Frequencies of Rutile by Combining Ab Initio Method with GF Matrix Method

International Journal of Modern Physics C ◽

10.1142/s0129183194000362 ◽

1994 ◽

Vol 05 (02) ◽

pp. 299-301

Author(s):

Lin Libin ◽

Zheng Xiangyin

Keyword(s):

Experimental Data ◽

Ab Initio ◽

Matrix Method ◽

Cluster Model ◽

Normal Modes ◽

Vibrational Frequencies ◽

Ab Initio Method ◽

Environment Factor ◽

Factor Α ◽

Good Agreement

Based on cluster model, we have calculated the fundamental vibrational frequencies of rutile by combining ab initio method and Wilson’s GF-matrix method. In the calculation, we have introduced the concept of environment factor α to correct the force field of the cluster model. The results of calculation are in good agreement to the experimental data and the normal modes give us clear physical picture of the crystal vibration.

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