… center lability and are able to capture 4–24 guests to manifest … to facilitate cage conformation
dynamics, the metastable 3d 6 … 8 Pd 6 cage conformationally flexible and fluctuate to exhibit …

… In addition, freely rotatable bonds ≤ 3 and polar surface … As such, molecules with a high
degree of flexibility may result … most used molecular fingerprints goes beyond the scope of this …

… flexibility was devised, given the proven lack of appropriateness of the number of rotatable
bonds … number per group and the strength of other non-bonding contacts, beyond HB. …

… distorting ligand conformation beyond acceptable strain levels, … AICG can capture bioactive
conformations of molecules … conformation as a function of the number of rotatable bonds. …

… , for example, descriptors related to the flexibility of the linker … for reticular chemistry and
beyond without compromising rigor, … In this way, we attempt to capture the shapes of full building …

… and molecular descriptors such as molecular flexibility, … detailed biological investigations
as well as 3D-QSAR studies. … The conformational flexibility, molecular complexity, and …

… novel hybrid noise strategy to capture the characteristic of molec… Especially, the covariance
of the flexible parts is large … the dihedral angles of the rotatable bonds, we propose dihedral …

… terms of conformational sampling and protein flexibility, solvation, … between the multiple
rotatable bonds and the terminal CH3 … Non-bonded interactions beyond a cutoff distance of 18 Å …

… such as Anton, is beyond practical wide-range applications [18]… (node) and the rotatable
bond between two carbon atoms as a … allostery captures the essence of coupled conformational …

… of H-bond acceptors and the PSA were both within the acceptable range. It seems that the
number of rotatable bonds is the … were used to find the global reactivity electronic descriptors […