The "descriptor entropy" values were obtained based on the physically motivated statistical model as the product of the entropy coefficient and the number of rotatable bonds. Unpaired nucleotides have multiple rotatable bonds, including carbonnitrogen bonds between pentose and base, carbon-oxygen bonds, carbon-carbon bonds, and phosphorus-oxygen bonds on the strands into descriptor matrices. The descriptor encompass stacks (roman), dangles (conifer), loops (danube), and initiations (iron). The first row within the descriptor matrices denotes "descriptor number", while the values exhibited in the table are normalized. The second row signifies "descriptor energy", with the stack energy and hydrogen bond energy, calculated through quantum chemistry, prominently displayed as neptune lines in the panel. The third row highlights "descriptor entropy", wherein rotatable bonds manifest as cerise lines. (b) The conformation employed for computing the energy of stacks utilizing molecular dynamics and quantum chemistry. Two conformations from the 5.0 ns molecular dynamics trajectory subjected to the quantum chemistry calculations. Carbon, nitrogen, oxygen, and hydrogen atoms are depicted in hues of conifer, danube, roman, and iron, respectively. (c) An overview portraying the energy calculations of 400 stacks achieved through the implementation of quantum chemistry. The stack's respective x and y coordinates correspond to the characters delineated along the x and y axes, respectively. phosphoric acid backbone. For dangles and loops, the entropy coefficient decreased as it closer to the stack domain. Thus, the entropy coefficient of the first position near the stack domain was set to 0.33, the second position was set to 0.67, and subsequent positions were set to 1. For stacks and initiations, the entropy coefficient was set to 0.