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dc.contributor.authorPejov, Ljupco
dc.creatorLjupco Pejov
dc.creatorLjupco Pejov
dc.date.accessioned2018-05-31T11:59:07Z
dc.date.available2018-05-31T11:59:07Z
dc.date.issued2018-05-17
dc.identifier.urihttp://hdl.handle.net/21.15102/VISEEM-348
dc.descriptionThe complete ADMP trajectories, including both equilibration and production phases, together with the extracted time series of nuclear kinetic energies, total dipole moment and its components, integrand for subsequent velocity-velocity autocorrelation function as well as the adiabaticity index.en_US
dc.description.abstractThis dataset contains the complete molecular dynamics (MD) trajectories of free irinotecan molecule at several temperatures. MD study of irinotecan molecule was carried out with the atom-centered density matrix propagation scheme at AM1 semiempirical level of theory, at series of different temperatures, ranging from 5 K to 300 K. Molecular dynamics simulations were performed within the NVE ensemble, initially injecting (and redistributing among the nuclei) various amounts of nuclear kinetic energies to achieve the desired target temperatures. Subsequently to initial equilibration phase of 2 ps, productive simulations were carried out for 8 ps. The accuracy of simulations and the closeness of the generated trajectory to those at the Born-Oppenheimer surface were carefully followed and analyzed. To compute the temperature-dependent rovibrational density of states spectra, the velocity-velocity autocorrelation functions were computed and Fourier-transformed. Fourier-transformed dipole moment autocorrelation functions were, on the other hand, used to calculate the temperature-dependent infrared absorption cross section spectra. The finite-temperature spectra were compared to those computed by a static approach, i.e. by diagonalization of mass-weighted Hessian matrices at the minima located on the potential energy surfaces. Thermally-induced spectral changes were analyzed and discussed. The advantages of finite-temperature statistical physics simulations based on semiempirical Hamiltonian over the static semiempirical ones in the case of complex, physiologically active molecular systems relevant to intermolecular interactions between drugs and drug carriers were pointed out and discussed.en
dc.language.isoenen_US
dc.rightsCC0 1.0 Universal
dc.rights.urihttp://creativecommons.org/publicdomain/zero/1.0/
dc.subjectResearch Subject Categories::NATURAL SCIENCES
dc.titleDataset from the study “SEMIEMPIRICAL ATOM-CENTERED DENSITY MATRIX PROPAGATION APPROACH TO TEMPERATURE-DEPENDENT VIBRATIONAL SPECTROSCOPY OF IRINOTECAN”en_US
dc.typeDataseten_US
dcterms.publisherWest University of Timișoaraen


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CC0 1.0 Universal
Except where otherwise noted, this item's license is described as CC0 1.0 Universal