***************OWARI COMPLEX SEMINAR LXXVI******************

Title: Metadynamics Studies of Free Energy Pathways of 
       Enzymatic Reactions: The Process of Transamination

Speaker: Prof. Amalendu Chandra

Affiliation: Indian Institute of Technology Kanpur

Date: Fri. Feb. 2nd, 3:00 pm (About one hour)

Place: 2nd Lecture Room (1F) 
       Graduate School of Informatics

Abstract:
We will present some of our recent studies on quantum-
classical hybrid simulations of complex chemical reactions 
in aqueous solutions. The focus will be on chemical 
processes which do not take place so easily in normal ab 
initio molecular dynamics simulations. One such reaction 
is the process of transamination. Transaminase is a PLP 
(Pyridoxal 5'-Phosphate) dependent enzyme which reversibly 
catalyzes the transamination reaction. Aspartate 
Transaminase (AspTase) is a key enzyme of amino acid 
metabolism process. 
In the present talk, we will discuss our recent studies on 
the  mechanism and free energy pathways of the 
transamination reaction in the active site of AspTase using 
hybrid quantum-classical molecular dynamics simulation with 
the aid of the  metadynamics techniques.
Results will also be presented for the transimination 
reaction for the Aspartate substrate which precedes the 
transamination reaction and also for another 
transamination reaction involving Serine Hydroxyl Methyl 
Transaminase (SHMT).

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