Molecular flexibility, conformational energy

The peculiar features of the three arAR supermolecules were translated into pharmacophore hypotheses by means of Catalyst software (Figure 8.2, unpublished results). Catalyst treats molecular structures as templates placing chemical functions in 3D space to interact with the receptor. Molecular flexibility is taken into account by considering each compound as a collection of conformers representing different areas of the molecules conformational space within a given energy range. 

Higher + Electronic + Interaction with the environment Spatio-temporal structure (flexibility, conformation) Electronic properties (electron distribution, polarizability, ionisation) Solvation, hydration, partitioning, intermolecular interactions Conformational energy diagrams, computer display Molecular orbitals, electrostatic potential maps Computer display... 

Molecular Modeling Studies and Conformational Energy Calculations on Dithiopeptides Mean Geometry of the Thiopeptide Unit and Conformational Flexibility of Peptide-Thiopeptides and Dithiopeptides. ... 

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