1. CO₂ Capture
We utilize MD simulations and DFT calculations to design and optimize materials for efficient CO₂ capture. Our research focuses on the thermodynamic properties of fluids, ionic liquids, and novel materials to enhance carbon capture technologies. These advanced simulations help us predict material behavior under various conditions and improve system efficiency.
2. Sustainable Energy
Applying MD simulations and DFT, our group investigates next-generation materials for energy storage, with a particular emphasis on Li-ion batteries. Our research dives into the quantum mechanical behavior of materials to develop sustainable energy storage solutions that can meet global energy demands.
3. Thermodynamic Properties of Fluids and Ionic Liquids
Through MD simulations and DFT, we explore the thermodynamic and transport properties of fluids and ionic liquids. Our work in this area contributes to improving the design of materials used in energy, catalysis, and chemical processes, helping to optimize industrial applications.
1. Structural view of insulin adsorption on the multiple sizes of Cu nanoparticles; molecular dynamics simulation study
2. Detecting a novel motif of O6-methyl guanine DNA methyltransferase, a DNA repair enzyme, involved in interaction with proliferating cell nuclear antigen through a computer modeling approach.
3. Tracking the interaction between single-wall carbon nanotube and SARS-Cov-2 spike glycoprotein: a molecular dynamics simulations study
4. Inhibition of Insulin Amyloid Fibrillation by Salvianolic Acids and Calix[n]arenes: Molecular Docking Insight
5. Molecular Docking Studies of HIV-1 Protease-, Integrase- and Reverse-Transcriptase with Delta-9-tetrahydrocannabinol and Curcumin as Two Herbal Ligands
6. Molecular modeling of natural and synthesized inhibitors against SARS-CoV-2 spike glycoprotein
7. Investigation of interaction between close and open types of SARS-Cov-2 spike glycoprotein with synthesized and natural Compounds as inhibitor; Molecular Docking Study
8. Molecular dynamics simulation, characterization and in vitro drug release of isoniazid loaded poly-ε-caprolactone magnetite nanocomposite
9. Molecular dynamics study of the interaction between RNA-binding domain of NS1 influenza A virus and various types of carbon nanotubes
10. Protein-Ligand Interactions Using MD simulations and molecular docking techniques, we investigate the binding mechanisms between proteins and ligands. This research aids in understanding biochemical processes at the molecular level and supports the development of novel drugs, enzyme designs, and therapeutic agents.
We offer research support, consulting, and project collaborations for academic institutions and industrial partners, providing cutting-edge solutions tailored to your needs.
Our laboratory has published numerous papers in top-tier scientific journals. We are proud of our contributions to the scientific community and strive to continue publishing high-quality research.
We have a proven track record of international collaborations and numerous publications in leading scientific journals.
We believe that collaboration is key to advancing scientific research. Our team collaborates with researchers, students, and industries to provide advanced computational services based on MD simulations, Molecular Docking, and DFT calculations. Our laboratory encourages collaboration between researchers and provides a supportive environment that fosters innovation.
We are committed to engaging with the public and promoting scientific literacy. Our laboratory offers a variety of outreach programs, including workshops and seminars, to educate and inspire the next generation of scientists.
Our laboratory offers a range of career opportunities for scientists at all stages of their careers. We are always looking for talented individuals to join our team and contribute to our research efforts.
