Density Functionalized L–Arginine: A theoretical Study to speculate the biological relevance of the molecule

Raina Jain; Ashish Jain

Volume : VIII, Issue : V, May - 2018

Density Functionalized L–Arginine: A theoretical Study to speculate the biological relevance of the molecule

Raina Jain, Ashish Jain

Abstract :

L–Arginine is among the most fascinating compounds being studied in amiono acid chemistry. Because of the involvement in multifacet industrial and medicinal applications, herein we report a schematica optimized frame–work under 63–11G,dp basis set and B3LYP as functional for the respective computation process. The resultant geometries was evaluated to explain the related computational approach of the respective bio–relevant processes. From the study, a well–defined agreement has been found between theoretical and experimental outcomes. Molecular electrostatic potential surfaces were discussed in linking the appropriate hydrophobic and hydrophilic site of the compound.