Research Themes
Core areas that define my current research and development work
Structure-Guided Protein Engineering
My primary research focuses on engineering enzymes for improved stability and function using structure-guided approaches. I am particularly interested in identifying stabilizing mutations and understanding how sequence and structure influence enzyme thermostability.
Molecular Simulations & Free-Energy Analysis
I use molecular dynamics simulations to investigate protein flexibility, conformational stability, and biomolecular interactions. My work also includes PCA, free energy landscape analysis, and emerging applications of alchemical free energy methods for mutation and ligand-binding studies.
Computational Drug Discovery
I apply virtual screening, molecular docking, ADMET profiling, MM-GBSA, and structure-based prioritization to identify and evaluate candidate bioactive molecules. This includes repurposing studies, metabolite screening, and protein–ligand interaction analysis.
Protein Structure Prediction & Modelling
I am interested in integrating modern structure prediction and biomolecular modelling workflows for protein and protein–ligand systems. This includes practical applications of deep learning models for structural analysis, binding interpretation, and hypothesis generation.
Bioinformatics Tool Development
I actively develop open-source computational tools and research pipelines that improve accessibility, automation, and reproducibility in structural biology and bioinformatics. My development work spans simulation workflows, structure analysis, docking interfaces, and sequence-level web tools.
Computational–Experimental Integration
My broader research goal is to bridge computational predictions with experimental validation. Alongside in silico modelling, I have training in protein purification, biochemical workflows, and functional experimental design, which helps me approach problems in a translational and interdisciplinary manner.
Current & Selected Projects
Research initiatives, dissertation work, and software platforms
Structure-Guided Engineering of Ulvan Lyase
My MSc dissertation focuses on improving the thermostability of ulvan lyase using structure-guided protein engineering. The project combines molecular dynamics analysis, structural interpretation, mutation prioritization, and computational–experimental integration, with collaborative research exposure involving the University of Edinburgh.
5α-Reductase Type II Drug Repurposing
This project involved computational repurposing of approved and experimental drugs targeting 5α-reductase type II through hierarchical virtual screening, molecular docking, ADMET profiling, MM-GBSA, and membrane-based molecular dynamics simulations using Desmond.
GRAVITy
GRAVITy is an automated pipeline designed to streamline molecular dynamics simulations using GROMACS. It supports system preparation, simulation execution, error handling, trajectory analysis, and frame extraction, with a completed CLI workflow and a GUI-based web version under development.
Boltz2-Notebook
A Colab-based workflow for rapid protein structure prediction and binding analysis using the Boltz2 deep learning model. The platform was designed to make structure prediction and downstream interpretation more accessible through an interactive notebook-based interface.
FELBuilder
FELBuilder is an automated Python-based tool developed for Principal Component Analysis and Free Energy Landscape generation from molecular dynamics trajectories, supporting efficient post-simulation analysis and visualization.
UniDock GUI
A graphical user interface developed for UniDock, a GPU-accelerated molecular docking engine, to improve usability and broaden access to high-throughput docking workflows for researchers.
Genome Inspector
A web-based genome analysis platform developed for sequence-level analyses, reflecting my interest in accessible bioinformatics software and lightweight genomics utilities for researchers and students.
Open to Collaboration
I'm always interested in collaborating on research projects, tool development, or innovative ideas at the intersection of biology and computer science. Let's work together to advance scientific discovery.
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