QLS seminar (Eugene Megnassan) in person on 25 August 2022 at 14:00 hrs CET

[Quantitative Life Sciences]

Dear All,

On Thursday, 25 August  2022  at 14:00 hrs CET, Eugene Megnassan 
(University D'Abobo-Adjame, Abidjan, Ivory Coast) will give a seminar 
titled*
***

**
**

*Physics-based Simulations in Computer-Aided Drug Discovery against 
neglected diseases *

**

Abstract:
This presentation outlines a low cost use of Molecular Mechanics-Poisson 
Boltzmann approach (MM-PB) to describe interactions between inhibitors 
and their macromolecular targets taking account of conformational 
adaptation upon ligand binding. Computed Gibbs Free energy 
(Protein-Inhibitor) of complex formation deltaG (enthalpic, entropic and 
solvation components) for a set of inhibitors (training set) explains 
their biological activity change and identifies their bioactive bound 
conformation. The subsequent Pharmacophore (built from the bioactive 
bound conformation) serves to explore the virtual chemical subspace in 
the search of new more potent analogues of studied inhibitors. Five case 
studies related to neglected diseases will be presented.

The seminar will be held in the *Common area, second floor, ex SISSA 
building, *via Beirut, 2.

You are all most cordially invited to participate!

Best regards,

Erica


-- 
Erica Sarnataro
Group Secretary
Quantitative Life Sciences
The Abdus Salam International Centre for Theoretical Physics (ICTP)
Trieste,  Italy
Tel. +39-040-2240623
www.ictp.it/research/qls.aspx
e-mail:qls at ictp.it