Application of fRMSDchiral for mathematical description of mutual position between stereoisomers
Journal Title: Mathematica Applicanda. Annales Societatis Mathematicae Polonae Series III . - Year 2015, Vol 43, Issue 1
Abstract
The ability of biological systems to recognize and distinguish between compounds is crucial for living systems. A detailed study of this mechanism seems to be an important supplement for analysis of possible contact interactions between compounds and environment. This process could be characterized by variety of descriptors respond to compounds’ structural and physicochemical properties. Usually, the measure of variation in molecule positions in the three dimensional space is realized by the Root Mean Square Deviation (RMSD) calculation. Here, the traditional concept of RMSD was readjusted as fragment-level RMSD (fRMSD) and applied for mathematical description of stereoisomers’ role in the chiral recognition process.
Authors and Affiliations
Rafał D. Urniaz
Keywords
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- EP ID EP656660
- DOI 10.14708/ma.v43i1.709
- Views 86
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