Sumit Mittal Email & Phone Number

Bhopal, Madhya Pradesh, India

Courses taught:1. Introduction to Computational Chemistry2. Molecular Modeling of Biomolecular Systems3. Computer-Aided Drug Design4. Computational Chemistry 5. Computational Physics6. Engineering Chemistry7. Environmental Science 8. Energy and Environmental Physics

Essen Area, Germany

This position involved studying influence of small molecules on structure and function of biomolecular systems such as polyQ proteins, GPCR proteins using computational chemistry methods (docking, homology modeling, MD simulations, QM/MM calculations and free energy simulations). I studied halogen bonding in small molecules and in proteins using QM calculations and MD simulations.

Mülheim An Der Ruhr

I was involved in several projects during my PhD studies. A short summary of some of the projects is following:• Performed and analyzed microsecond-scale, all-atom MD simulations of Amyloid-beta (Aβ42) peptide oligomers (up to 16-mer). These simulations provided mechanistic insights into the Aβ42 aggregation, which has been suggested to be involved in the Alzheimer’s disease. • Performed and analyzed REMD and MD simulations to model the monomer and/or dimeric forms of different disease-causing peptides, namely the Human Islet Amyloid Polypeptide (hIAPP) peptide, the Huntingtin protein. The influence of a small molecule, molecular tweezer (MT), on these peptides was also modeled, which could be used for future pharmaceutical purposes. • Using all-atom and multi-scale (MM/CG) MD simulations to study the interaction of the MT with lipid bilayers of different compositions. This allowed studying the interaction of the MT with bilayers of different lipid compositions. The absolute binding free energies were also computed for the binding of MT with different lipids. • Docking and QM/MM MD simulations for studying the binding of a ligand to the 14-3-3 protein dimer. The associated free energies were also computed using the alchemical method.

Urbana-Champaign, Illinois Area

Studied the interaction of a small molecule, molecular tweezer, with lipid bilayers of different compositions such as pure DOPC, DOPC:Chol, DOPC:Chol:SM. The HMMM model, which treats the last few atoms of the lipid tail with an organic solvent, was used during the simulations. We observed that the molecular tweezer weakens the interactions between DOPC and cholesterol molecules, which results in disruption of the lipid bilayers.

Mohali

A year long project involving study of the effect of sugar-phosphate backbone on non-covalent interactions in B-DNA. DFT level calculations were performed for this purpose using Gaussian09 and TurboMol software packages.

Mumbai Area, India

Synthesis and characterization of pyrene nanoparticles.

Rupnagar

Ab initio QM calculations for a range of molecules such as H2Cl(+), Cl2O2 etc. Gaussian09 and CFOUR software packages were used for the purpose.

Doctor Of Philosophy - Phd, Computational Chemistry, Magna Cum Luade (1.0)

Integrated Bs-Ms Dual Degree In Science, Chemistry, 9.4

Activities and Societies: Curie Club

High School, Chemistry, Mathematics, Physics, English, Hindi