************ The 2nd Lab Seminar ***************************************

Title : A Comprehensive Computational Study of Aromatic Amino Acids, 
        Their Ionic Counterparts and Dimers

Speaker : Uppula Purushotham

Date : Wed. Jun. 11th, 1:30 pm

Place : Seminar room of 3F, Graduate School of Information Science

Abstract :
Amino acids are the molecules of fundamental interest and critical to 
life as they have many functions in metabolism, protein folding and 
stability. The evidence and importance of non-covalent interactions in 
bio-molecules warrants a deeper understanding in biomolecules.   In 
this lecture I would like to describe the results of an exhaustive and 
systematic studies carried out on various aromatic amino acid dimers 
and their ionized counter parts such as cations, anions and 
zwitterions.   The study was carried out by using ab initio and DFT 
methods.   The results of several important non-bonded interactions 
such as hydrogen bonds, NHc%pi, CHc%pi, OHc%pi, and %pic%pi 
interactions, which impart stability to the monomeric and dimeric 
units of aromatic amino acids analyzed by Atoms in molecules (AIM) 
analysis was described in detail.   Our quest to examine the dimeric 
structures in to explore their relevance in biology.   A protein data 
bank analysis has been performed and an attempt is made to explore the 
structure function relationship of aromatic amino acid dimers will be 
highlighted.


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