************OWARI COMPLEX SEMINAR LXIII***********

Title : Cooperativity of non-covalent interactions

Speaker : Prof. G. Narahari Sastry

Affiliation : Centre for Molecular Modeling, 
              Indian Institute of Chemical Technology, 
              Hyderabad, India

Date : Thur. Jun. 5th, 13:30 pm (Almost one hour)

Place : 5F Seminar Room, Graduate School of 
        Information Science

Abstract :
In general, non-covalent interactions are 
individually weak and a substantial number of 
such interactions work together in molecular 
recognition, aggregation and supramolecular 
assembly. The contemporary importance and  
emphasis on the relevance and range of various 
non-covalent interactions in various disciplines 
warrants a deeper understanding on the nature of 
various types of non-covalent interactions and 
their interplay. In this talk, I would like to 
describe the nature of hydrogen bonding, CH..pi, 
cation-pi, and pi-pi interactions and how these 
bond strengths can be modulated by various 
factors. The concept of cooperativity and anti-
cooperativity are defined and its relevance in 
chemistry, biology and material science ill be 
explained. The approaches are based on quantum 
chemical calculations, X-ray structure analysis, 
and analyzing the experimental observations.  
Energy decomposition analysis is shown to be an 
effective measure to ascertain the nature of 
various non-covalent interactions. Various 
factors which are responsible for the modulation, 
such as the effect of size. solvation, mode of 
binding, and the type of substrates involved have 
been analyzed. The importance of the concept of 
cooerpativity, in understanding the structural 
preferences  of non-covalently bound complexes, 
structure function relationships, and their 
relevance and application in chemistry, biology 
and catalysis will be highlighted.


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