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Paramita Haldar

goa Chemical Engineering

Assistant Professor

Molecular Modeling
paramitah@goa.bits-pilani.ac.in
0832-2580280

Sponsored Projects

Research Topics

    • Molecular Modeling and Atomistic Simulation from Biomolecules to Nanomaterials

1. Theoretical Study of Nano-Materials for Hydrogen Storage

(a) Adsorption study of Metal decorated B40 fullerene for hydrogen storage

(b) Optimizing Parameters for adsorption of H2 on Graphene Oxide

2. Study of Kinetics of Lithiation-Delithiation in Li ion Battery

(a) Designing new two-dimensional Vander Waals heterostructured materials as electrode materials in Li-Ion battery

(b) Correction of Force-field to understand the lithiation-delithiation in Li-Ion Battery

 

3. Protein Docking and Drug Design

(a) Molecular docking studies to understand the binding affinity of human serum albumin (HSA) with Schiff based Cu(II) complexes

(b) Determination of the protein folding, unfolding and refolding of spike glycoprotein of SARS Corona Virus-2 in Rubik’s Cube based statistical model

 

4. Computational and geotechnical studies on preservation of heritage monuments in the arid and semi-arid regions of Western India

Research Interest
Area of Specialization
 
My current research encompasses the area of molecular simulation techniques. The methodologies are mainly Density Functional Theory (DFT), Molecular Dynamics (MD), Monte Carlo (MC), Kinetic Monte Carlo (KMC), Molecular Docking, and Nudged Elastic Band Method (NEB), in order to investigate fundamental properties of materials such as electronic properties, structural phenomena at nanoscale, kinetic pathways, reaction mechanism at atomistic scale and dynamic properties of various types of materials including ionic materials, composite materials, semiconductors, metals, biomolecules and polymers. Different types of softwares like Quantum Espresso, Gaussian, Gromacs, CP2K, Dmol3 are mostly used. Fortran, MatLab, Python based in-house codes are also used a part of the research.
 
My research work and publication details can be accessed online at my Google Scholar page.
 

Google Scholar Link

  1. "Computational investigations and atomistic modeling on designing new two-dimensional Vander Waals heterostructured materials – A new direction of electrode materials towards next-generation energy storage devices", Sponsored by SERB-EEQ (2022), Rs.29,30,400.
  2. "Determination of the protein folding, unfolding and refolding of spike glycoprotein of SARS Corona Virus-2 in Rubik’s Cube based statistical model",Sponsored by SERB-POWER (2022), Rs.25,23,400.

Other Funding

  1. "Development and modification of second nearest neighbor modified embedded method (MEAM) potential for both amorphous and crystalline lithiated silicon", Additional Competitive Grant (ACG) by BITS Pilani, Rs. 10,00,000.
  2. Research Initiation Grant (RIG) by BITS Pilani, Rs. 2,00,000.

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