Computational Discovery of Anti-Tuberculosis Inhibitors Targeting Essential Mycobacterial Proteins
Anti-TB inhibitor discovery using docking, molecular dynamics, MM/GBSA, ADMET, and resistance-focused target analysis.
AI-Guided Pan-Cancer Target Discovery and Molecular Dynamics-Based Lead Optimization
Computational cancer drug discovery using docking, molecular dynamics, binding free energy, ADMET, and lead optimization.
Structure-Based Antiviral Discovery Against Dengue and Emerging Viral Protein Targets
Antiviral drug discovery for dengue and emerging viruses using docking, MD simulation, DFT, MM/GBSA and ADMET.
Computational Assessment of Environmental Soil Pollution, Contaminant Mobility and Ecotoxicity Risk
Environmental soil pollution research using contaminant adsorption, heavy metal mobility, pesticide transport, microplastic interaction, and ecotoxicity risk analysis.
Quantum Mechanics & MD Study of Urea Solvent Impact on Fungal Toxin Stability and Poisoning Risk
Computational analysis of urea–water solvent effects on fungal toxin behavior using molecular dynamics, solvation free energy, hydrogen bonding, and toxicity assessment.
Monkeypox Main Protease Inhibitor Discovery Using SMD, Molecular Dynamics and Free Energy Analysis
Computational Mpox antiviral discovery using main protease targeting, molecular docking, molecular dynamics simulation, MM/GBSA binding free energy, and interaction analysis.
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Multi-Target Alzheimer’s (Beta-amyloid) Drug Discovery Using Docking, DFT, Molecular Dynamics and Free Energy Analysis
Alzheimer’s inhibitor discovery using DFT, docking, molecular dynamics, free energy landscape, and ADMET prediction.
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SARS-CoV-2 Spike Membrane Protein Drug Discovery and Molecular Dynamics-Based Lead Optimization
SARS-CoV-2 spike protein is a major viral membrane glycoprotein responsible for host-cell recognition, receptor binding, and membrane fusion.