************第６３回尾張コンプレックスセミナー*************
　　　　
題  　目：　非結合性相互作用の共同性

Title   ：　Cooperativity of non-covalent interactions

発 表 者：　G. ナラハリ サスティー
Speaker ：　Prof. G. Narahari Sastry

所　  属　 ：  化学技術研究所分子モデリングセンター
Affiliation：  Centre for Molecular Modeling, 
               Indian Institute of Chemical Technology, 
               Hyderabad, India

日  　時：　 ６月５日（木）午後１時３０分〜（約１時間）
Date    ：　 Thur. Jun. 5th, 13:30 pm (Almost one hour)

場　  所： 　情報科学研究科５階演習室
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 anticooperativity 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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