I recently completed my master's in Organic Chemistry from the Department of Chemistry, University of Chittagong, where I also completed my B.Sc. (Honours) in Chemistry. My research lies at the intersection of organic synthesis, computational modeling, and analytical spectroscopy, with a long-term goal of contributing to the advancement of mechanistic organic chemistry and data-driven molecular design. 

My work integrates wet-lab experimentation with in silico simulations to explore reaction mechanisms, interaction dynamics, and structure–property relationships of organic systems. I am particularly interested in how molecular dynamics (MD), quantum chemical calculations, and data visualization can be used to answer complex chemical questions with high accuracy and reproducibility.

Research Interests

• Reaction Mechanism Elucidation in Organic Chemistry
  
  

• Molecular Dynamics Simulations & Force Field Optimization
  
  

• Free Energy Calculations (MMPBSA, MMGBSA)
  
  

• Gas-Phase Proton Transfer Simulations in Mass Spectrometry
  
  

• Quantum Chemical Methods (DFT, NBO, ESP)
  
  

• Spectroscopy Data Analysis (FTIR, NMR, UV-Vis)
  
  

• Non-Equilibrium MD for PFAS
  
  

• Data Science Applications in Chemistry (PCA, Visualization)
  
  

Publication

Md. Hasinul Babu, et al.
"Title of My Published Paper. "Synthesis, antimicrobial evaluation, docking and dynamics investigation of novel stearoyl mannopyranosides "
DOI: [10.1016/j.chphi.2024.100799]

This peer-reviewed article presents a computational investigation using Gaussian 09W to explore electronic structures and intermolecular interactions, applying Organic Synthesis, Column Chromatographic separation, ESP mapping, NBO analysis, antimicrobial analysis, PASS, Toxicity, and ADMET Studies. My role involved simulation execution, data processing, and interpretation of non-covalent interaction patterns relevant to molecular stability and reactivity.

Technical Expertise

Experimental Chemistry

• NMR Spectroscopy: Interpretation of ¹H and ¹³C NMR spectra for structure elucidation
  
  

• FTIR & UV-Vis: Functional group identification, reaction monitoring, and conjugation analysis
  
  

• Chromatography: Column chromatographic separation and purification of reaction mixtures
  
  

• Analytical Techniques: TLC, melting point, solvent extraction
  
  

Computational & Theoretical Chemistry

• Molecular Dynamics Simulations: Desmond, YASARA
  
  

• Molecular Docking Tools: PyRx, HADDOCK, ClusPro, PatchDock, ZDOCK
  
  

• Force Field Conversions: AMBER, PIS4, Avogadro, VMD
  
  

• Binding Free Energy Calculations: MMPBSA, MMGBSA
  
  

• Quantum Chemistry Software: Gaussian 09W, GaussView 6
  
  

• Electronic Property Analysis: NBO, ESP, HOMO-LUMO, SAPT
  
  

Programming & Data Science

• Languages: Python, R, Bash
  
  

• Applications:
  
  

  • Residue-level non-covalent interaction mapping
    
    

  • Secondary structure analysis from MD trajectories
    
    

  • Randomization of peptide sequences
    
    

  • PCA of MD, FTIR, and Raman datasets (using ggbiplot, ggplot2, OriginPro)
    
    

Academic Philosophy

I strongly advocate for reproducible science, open-access research, and interdisciplinary collaboration. My academic journey is guided by curiosity, precision, and the pursuit of impactful knowledge. As I transition toward Ph.D. studies, I aim to work at the interface of organic synthesis, computational chemistry, and analytical science—bridging experimental observations with theoretical understanding.