State of the Art Computational Modeling Laboratory
Molecular Dynamics
Quantum Mechanics
Molecular Docking
Machine Learning
Welcome to the Computational Modelling Laboratory Research Group!
Our research focuses on the area of computational chemistry for studying non-covalent interactions in order to answer important questions in fields ranging from biochemistry to materials chemistry. These interactions can be of transition metal-ligand, biological macromolecule (protein, DNA, RNA, etc) – small molecule (substrate, inhibitor, etc), and energy storing porous host (metal organic frameworks, etc) – guest molecule (H2, N2). We are currently utilizing/combining state of the art computational methods such as Quantum Mechanics, Molecular Docking, Molecular Dynamics, Text/Data Mining, and Machine Learning.