It is postulated that the biological activity of a compound is due to the sum of such physicochemical factors as: partition coefficient, molecular geometry and spatial orientation, electronic characteristics of the molecular orbitals, and vibrational-rotational frequencies of constituent groups.
The number of rotatable bonds (#RotB) was chosen as the main descriptor for the ligand classification, since variation of dihedral angles along rotatable bonds allows a compound to adopt distinct molecular shapes and spatial distribution of its functional groups, which play the key role for molecular recognition (compound selectivity) and interaction pattern with macromolecular targets.
With additional methods applied, consistent compositional differences in attributes of surface charge distribution, molecular size, and spatial arrangement were observed.
Central to this effort will be the application of a new generation of transgenic approaches which are now evolving towards an appropriate level of molecular, temporal and spatial resolution.
Selections by atomic properties, molecular affiliations, and spatial properties define these subsets.
Ultrastructural methods can potentially answer how molecular interactions and spatial interactions contribute to the formation and function of junctional assemblies.
This paper focuses on the molecular characterization and spatial configuration involved in the recognition of the galactose moiety within the CII256 270 immunodominant epitope.
From these two proposed mechanisms, and as demonstrated by previous studies, the molecular conformation and spatial arrangement of the OEG moieties, as well as OEG surface density play an important role in imparting protein resistance.
DOI: http://dx.doi.org/10.7554/eLife.01149.018 Determining the structure, molecular interactions and spatial organization of ECM proteins are important steps towards understanding their roles in tissue function, morphogenesis and disease.
To understand the molecular epidemiology and spatial and temporal dynamics of spillover events, we compared our data with full-genome sequences of H1N1pdm available in public databases as of August 28 , 2013
