Multi-scale molecular modelling and large-scale computer simulations

Research Project Learn from Experianced Mentors! Boost Your Research Career!

SIAS Research Center

Project Code: RP24Chem06

Investigation of Catalytic Action of Metal Complexes


Aggregation of transthyretin (TTR) is associated with devastating amyloid diseases. Amyloidosis begins with the dissociation of the native homotetramer (a dimer of dimers) to form a monomeric intermediate that assembles into pathogenic aggregates. The mechanism by which TTR dissociates and reassembles remains poorly characterized due to experimental limitations. The aim of this project is to gain structural insights into the association pathway of the native and a destabilized variant, V30M, of TTR. In particular, we will perform enhanced sampling methods and classical molecular dynamics simulations to model the self-assembly process of these proteins to identify the potential oligomeric species associated with amyloidosis.

Key Learning Objectives

Keywords: Computational Chemistry, Molecular Dynamics, GROMACS
Basic experience working with Linux-based operating systems, and Gromacs MD simulation software is desired, but not mandatory.


Dr. Sumit Mittal

Assistant Professor

Who Can Apply

MSc Chemistry, Biology
Research Scholar

Other Features

  • Two-month online program 
  • Weekly meeting and progress evalustion 
  • Project completion certificate 
Project Code: RP24Chem06