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Hire Senal L.

United States

USD 50 /hr

Computational Chemist | Expert in Molecular Dynamics, Docking, QM/MM & Free Energy Calculations

Profile Summary

Over the past five years, I have developed strong expertise in computational chemistry and molecular modeling, with a focus on molecular dynamics (MD), quantum mechanical (QM) calculations, and drug design applications. My work spans both theoretical and practical aspects, complemented by workflow automation using Python and Bash scripting to streamline simulation setup and analysis. My research background includes the identification of natural product derivatives as AChE/BuChE inhibitors during my undergraduate studies, and density functional theory (DFT) investigations of enzymatic reaction kinetics during my graduate research. Most recently, my doctoral work centered on statistical-mechanics–based molecular simulations, QM/MM hybrid modeling, and free energy calculations to understand molecular interactions in complex environments. I am proficient in major computational chemistry software including Amber, GROMACS, Q-Chem, VMD, and AutoDock, and have hands-on experience integrating these platforms with custom scripts for high-throughput analysis. My goal is to apply this interdisciplinary skill set to accelerate structure-based drug discovery, molecular property prediction, and materials design projects.

Subject Matter Expertise

• ★ Computational Chemistry
• ☆ Mathematical Chemistry
• ☆ Nanotechnology & Nanomaterials
• ☆ Physical Chemistry
• ☆ Molecular Modeling
• ☆ Molecular Docking
• ☆ Chemoinformatics
• ☆ Biopolymers
• ☆ Theoretical Chemistry
• ☆ Thermochemistry
• ☆ Physical Organic Chemistry
• ☆ Computational Biology
• ☆ Biochemistry
• ☆ Quantum Mechanics
• ☆ Python
• ☆ LaTex
• ☆ Drug Discovery
• ☆ Drug Target Identification
• ☆ Hit-to-Lead & Lead Optimization
• ☆ Drug Design
• ☆ Structure-Activity Relationship (SAR) Studies

Services

• Writing
• Research
• Consulting
• Data & AI

Writing Technical Writing

Research Scientific and Technical Research, Systematic Literature Review

Consulting Scientific and Technical Consulting

Data & AI Predictive Modeling, Algorithm Design-Non ML, Data Visualization, Data Processing

Work Experience

Graduate Research Assistant

Mississippi State University

August 2024 - December 2025

Graduate Teaching Assistant

Mississippi State University

January 2020 - August 2024

Education

Doctorate in Physical Chemistry

Mississippi State University

January 2020 - Present

PhD in Chemistry (Department of Chemistry)

Mississippi State University

January 2020 - December 2025

MPhil in Theoretical and Computational Chemistry

University of Colombo

June 2018 - May 2022

MPhil in Chemistry (Department of Chemistry)

University of Colombo

January 2018 - December 2019

Bachelors, Chemistry

Institute of Chemistry Ceylon

January 2014 - January 2018

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Garrett M. Knotts, Spencer K. Lile, Emily M. Campbell, Taylor A. Agee, Senal D. Liyanage, Steven R. Gwaltney, Christopher N. Johnson (2024). An all-atom model of the human cardiac sodium channel in a lipid bilayer . Scientific Reports.

Senal D. Liyanage, Jerrano L. Bowleg, Steven R. Gwaltney (2024). Computational modeling to understand the interaction of TMPyP4 with a G-quadruplex . Journal of Biomolecular Structure and Dynamics.

Senal D. Liyanage, Dinara Gunasekera, Chinthaka N. Ratnaweera (2024). Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives . Journal of Molecular Graphics and Modelling.

Senal D. Liyanage, Dinara Gunasekera, Chinthaka N. Ratnaweera (2024). Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives . Journal of Molecular Graphics and Modelling.

R.M. Oshani Nayanathara, Weiqi Leng, Senal D. Liyanage, Xiang Wang, Lu Wang, Jinwu Wang, Zhenhua Tian, Charles U. Pittman, Jr., Steven R. Gwaltney, Xuefeng Zhang (2023). A general Metal-Ion-Modification route for preparing hydrophobic paper and tableware from lignocellulose fibers . Chemical Engineering Journal.

R.M. Oshani Nayanathara, Weiqi Leng, Senal D. Liyanage, Xiang Wang, Lu Wang, Jinwu Wang, Zhenhua Tian, Charles U. Pittman, Steven R. Gwaltney, Xuefeng Zhang (2023). A general Metal-Ion-Modification route for preparing hydrophobic paper and tableware from lignocellulose fibers . Chemical Engineering Journal.

Uthpala S. Deshapriya, D. L. Senal Dinuka, Pamoda B. Ratnaweera, Chinthaka N. Ratnaweera(2021). In silico study for prediction of novel bioactivities of the endophytic fungal alkaloid, mycoleptodiscin B for human targets . Journal of Molecular Graphics and Modelling. 102. p. 107767. Elsevier {BV}

Uthpala S. Deshapriya, D. L. Senal Dinuka, Pamoda B. Ratnaweera, Chinthaka N. Ratnaweera (2021). In silico study for prediction of novel bioactivities of the endophytic fungal alkaloid, mycoleptodiscin B for human targets . Journal of Molecular Graphics and Modelling.