Hi, I'm Md. Shakil Hossen, a Researcher from Bangladesh.

About Me

I am a highly motivated recent graduate with a strong foundation in computational chemistry and bioinformatics, driven by a passion for applying computational methods to advance sustainable chemistry and energy-related research. My expertise includes Python programming, data analysis, machine learning, density functional theory (DFT), and molecular dynamics (MD) simulations. I am particularly interested in leveraging these skills for research in energy storage devices, sensors, spectroscopy, and green chemistry. Eager to contribute to collaborative and interdisciplinary environments, I am seeking an opportunity to apply my diverse skill set to make a meaningful impact in computational chemistry and materials research.

Education

Research Interests

•Theoretical and Computational Chemistry

•Electrochemistry & Energy Storage Devices

•Optical Materials and Sensing Devices

•Nano-Chemistry & Environmental Chemistry

•Drug Design & Delivery Systems

Publications

Contribution: Performed theoretical calculations and DFT simulations validating the probe’s sensing mechanism.

Hemicyanine-based fluorescent probes with ratiometric and turn-on responses for selective and sensitive detection of Hg²⁺: A combined experimental and DFT study.

Rana, Y.-Y., Mao, D., Zhao, W.-W., Wu, C., Al-Gawati, M., Alodhayb, A. N., Rahman, S., Shek, M. M., Hossen, M. S., Karim, M. R., & Georghiou, P. E. (2025) Microchemical Journal [DOI]

Contribution: Conducted computational studies (DFT, NBO, TD-DFT) and supported experimental validation of NLO properties.

Synthesis, characterization, and enhanced nonlinear optical properties of organometallic Schiff base complexes: Insights from experiment and theory.

Shek, M. M., Hossen, M. S., Islam, M. M., Rahman, S., Alodhayb, A. N., Zangrando, E., Sheikh, M. C., Miyatake, R., Islam, M. M., & Karim, M. R. (2025) Optical Materials (First Revesion)

Contribution: Supported DFT simulations and theoretical analysis to complement experimental findings.

Experimental and theoretical insights into the structural and electronic properties of newly synthesized transition metal complexes.

Al Mahmud, A., Shek, M. M., Hossen, M. S., Al-Amin-Al-Azadul Islam, M., Alam, M. T., Sheikh, M. C., & Islam, M. M. (2025) Journal of Molecular Structure (First Revision)

Contribution: Designed machine learning model for bioactivity prediction, conducted docking & 100 ns MD simulations to identify stable COX-2 inhibitors.

Discovery of potential COX-2 inhibitors from Bangladeshi phytochemicals: Integrating machine learning, molecular docking, and dynamics simulations.

Hossen, M. S., Ahmed, J., Shek, M. M., Al Mahmud, A., & Islam, M. M. (2025) SSRN Preprint [DOI]

Contribution: Performed theoretical calculations and DFT simulations validating the probe’s sensing mechanism.

Experimental and DFT study of the bis-Schiff base N,N-pyridyl-imine ligand as a probe for Hg2+

Almahmoud, S.; Alzahrani, S.; Skek, M. D.; Hossen, M. S.; Sudjarwo, W.; Alshraim, A.; Rahman, A. F. M.; Alodhayb, A.; Rahman, S.; Georghiou, P. (Submitted to ACS Inorganic Chemistry, 2025.)

Conference Attendance

Participant — National Conference on DNA and Genome Research for Sustainable Development in Agriculture and Health, held at the Shahid Tajuddin Ahmad Senate Building, University of Rajshahi* May 2–3, 2019.

Presented a poster titled “Shedding Light on Cancer Drugs through Computational Approaches: ADMET Assessment and Molecular Docking of Indole Derivatives” at the International Conference on the Role of Science and Technology Towards 4IR, organized by the Faculty of Science, University of Rajshahi (2023).

Oral Presentation Accepted — 2nd International Conference on Recent Advances in Science and Technology (ICRAST), to be held on November 14–15.

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