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Three models of the molecule with different degrees of fixation are compared.
This means the current model cannot be expected to predict bond dissociation energies that are strongly conformation-dependent. Figure 4 Example of a symmetrical molecule with different BDEs for two topologically equivalent bonds due to hydrogen bonding.
The reason is that it is possible for a bond set B to specify, in different locations of the target molecule, the same intermediate molecule with different internal sets of bond set edges.
Oprea scaffold itself is actually not a hierarchy, but together with molecular frameworks and Murcko scaffolds, the Oprea scaffolds form a clearly defined tree hierarchy corresponding to topological configuration of ring systems in a molecule with different degree of abstraction at each level.
Reelin is a pleiotropic molecule with different context-dependent roles.
Here, we demonstrate that change of 1E10 production from ascites to bioreactor generates a molecule with different physicochemical properties.
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An advantage of the new approach is that it reveals differences between mixtures of molecules with different steric characteristics, and shows that steric effects related to molecular shape and rigidity are necessary components of a fundamental understanding of liquid mixtures.
They are different molecules with different chemical and physical properties.
Molecules with different functional groups were also explored.
In this case, we have two different types of water molecules with different dynamics.
Discriminative chemical patterns are used to distinguish molecules with different effects.
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