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. 2021 Feb 4;11:3198. doi: 10.1038/s41598-021-82410-1

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© The Author(s) 2021

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Illustration of the algorithm for computing the ligand torsional entropy term. (A) Selection of the rotatable bonds in the ligand. (B and C). Each rotatable bond is divided into two sides (i in yellow and j in orange) and the root (*) and the neighboring ( +) atoms are detected. (D) A rotatable bond is considered as frozen if both sides become buried with more than 50% due to the binding (case 1). If at least one side does not become buried with more than 50% due to the binding the rotatable bond is not taken into consideration (case 2).