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Dataset from the study “SEMIEMPIRICAL ATOM-CENTERED DENSITY MATRIX PROPAGATION APPROACH TO TEMPERATURE-DEPENDENT VIBRATIONAL SPECTROSCOPY OF IRINOTECAN”
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 ...
Thermodynamic patterns of eukaryotic genes
As it reads the information encoded throughout the genome, RNA polymerase II can travel along the DNA template for thousands of nucleotides. In the process, it encounters the physical forces of DNA/DNA and RNA/DNA pairing ...
Sequence Prediction Algorithms vs. Infrared Spectroscopy for Proteins Secondary Structure Optimization
More than 80% of the known protein structures are determined using the Macromolecular Crystallography (MX) technique that is feasible in only Synchrotron light facilities. Two difficulties may arise in this case: (1) the ...