… loop conformations beyond tripeptides, the third contribution develops a loop sampling
strategy based on solutions of individual … rotatable bonds of a loop L. (A) Kinematic chain with n …

… the given bond, is both necessary and sufficient for capturing the … This analysis, however,
is beyond the scope of the present … n is the number to rotatable bonds in the given molecule—…

… (1.0 kcal/mol/Å 2 for deviations beyond 0.1 Å). Positionally restrained minimization reduced
… molecular flexibility (the total number of exocyclic and macrocyclic rotatable bonds plus one)…

… and transition-metal catalysts, extending beyond the scope of common GNN benchmarks …
capture their properties. Hence, we only retain molecules with more than 5 rotatable bonds. …

… Beyond ring puckers, our models also explain the change in … conformational flexibility
of rings, including endocyclic double … not contain any acyclic rotatable bonds. The lowest-energy …

… is arguably not one set of “best” descriptors that captures all … to the presence of a rotatable
bond, the amide structure and … it offers novel perspectives beyond 2D and 3D descriptors. It is …

… with a large number of rotatable bonds but few conformers. … flexible solutes with an increasing
number of rotatable bonds, … to the free energy change of solution beyond the LEC. This …

… The Internet and World Wide Web must have been almost beyond imagination (… descriptors
were used in the model: the rotatable bond count (obviously measuring molecular flexibility) …

… , 3D-QSSR methods have the greatest potential for capturing … nonobvious contributions,
perhaps beyond the chemists’ … perform similarly to previously published work, but for flexible …

… for cyclic compounds than the number of rotatable bonds [9]. … model with ΔG I and the flexibility
descriptor PHI (Eq. 1) log P … to find the states that best capture the dynamics of the system …