COMPUTATIONAL CHEMISTRY

Molecular Docking

Ligand moving around the microbial protein to find out binding pocket.

MD-Simulation

I'm currently working with Molecular Dynamics (MD) simulations to explore biomolecular behavior at the atomic level.
Using tools like GROMACS and VMD, I analyze protein-ligand interactions and structural dynamics.
MD helps reveal insights that are hard to capture experimentally.
Check out my projects for more on this exciting computational journey.

MD-Simulation

I use Molecular Dynamics (MD) simulations to study the structural and dynamical properties of water at the atomic level.
My research focuses on hydrogen bonding, diffusion behavior, and the role of water in complex molecular systems.

Movement of Complex

It is showing the movement of the complex of protein and ligand during Molecular Dynamics Simulation.

PCA-ANALYSIS

I apply Principal Component Analysis (PCA) to extract dominant motions and reduce dimensionality in molecular dynamics trajectories.
This helps identify key conformational changes and collective motions in complex biomolecular systems.

Exploring the World of Protein Modeling

Protein modeling is a powerful tool that allows us to predict the 3D structure of proteins based on their amino acid sequences. Why does this matter? Because understanding a protein’s structure is key to unlocking its function, interaction, and even its potential as a drug target.

From homology modeling to molecular dynamics simulations, protein modeling bridges the gap between biology and computation, helping researchers design better drugs, understand diseases at the molecular level, and innovate in biotechnology.

I'm passionate about using computational approaches to visualize, simulate, and manipulate proteins—turning data into discovery.

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