Назва :
Quantum Chemical Modeling of Infrared (IR) Spectra for Two ATP Rotamers Derived from PES
Дата випуску :
2026-06-18
Творець
Анотація :
Quantum Chemical Modeling of Infrared (IR) Spectra for Two ATP Rotamers Derived from PES
This dataset contains quantum chemical calculation files for the infrared (IR) spectra of the adenosine 5’-triphosphate molecule in water surround. The vibrational frequencies were calculated for two distinct rotamers corresponding to the energy minima identified from the preceding potential energy surface (PES) scan*.
The calculations were performed within the Density Functional Theory (DFT) framework using the B3LYP functional combined with the 6-311+G(d,p) basis set.
All calculations were carried out using the Gaussian 16 [1] software package. Initial molecular structures were built using the Avogadro molecular editor [2].
The calculation results are provided as output (.log) files.
*model ATP molecules with the lowest conformational energies: a) value of dihedral angle between adenine and ribose – 50°; b) value of dihedral angle between adenine and ribose – 225°.
This dataset contains quantum chemical calculation files for the infrared (IR) spectra of the adenosine 5’-triphosphate molecule in water surround. The vibrational frequencies were calculated for two distinct rotamers corresponding to the energy minima identified from the preceding potential energy surface (PES) scan*.
The calculations were performed within the Density Functional Theory (DFT) framework using the B3LYP functional combined with the 6-311+G(d,p) basis set.
All calculations were carried out using the Gaussian 16 [1] software package. Initial molecular structures were built using the Avogadro molecular editor [2].
The calculation results are provided as output (.log) files.
*model ATP molecules with the lowest conformational energies: a) value of dihedral angle between adenine and ribose – 50°; b) value of dihedral angle between adenine and ribose – 225°.