Browsing VI-SEEM Life Sciences by Author "Ljupco Pejov"

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Dataset from the study “SEMIEMPIRICAL ATOM-CENTERED DENSITY MATRIX PROPAGATION APPROACH TO TEMPERATURE-DEPENDENT VIBRATIONAL SPECTROSCOPY OF IRINOTECAN”

Pejov, Ljupco (West University of Timișoara, 2018-05-17)

This 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 ...