Protein Drug Modeling Using Existing Structures

Headline: Computational Chemist & Molecular Modeller | Computer-Aided Drug Design (CADD) Expert I provide high-precision in-silico drug discovery services, leveraging a deep technical stack that ranges from rapid virtual screening to high-level quantum mechanical calculations. With a focus on generating publishable, wet-lab-ready data, I bridge the gap between theoretical modeling and experimental validation. Technical Expertise & Workflow: • Structure Preparation & Optimization: Advanced protein/ligand preparation using Avogadro and UCSF Chimera/PyMOL. • Virtual Screening & Docking: High-throughput screening using PyRx and AutoDock Vina, including flexible docking and covalent docking protocols. • Quantum Chemistry (QM): Precision electronic structure calculations, geometry optimization, and transition-state analysis using ORCA. • Molecular Dynamics (MD) & Simulations: Analysis of protein-ligand stability, RMSD/RMSF, and binding free energy calculations (ΔG). • Custom Python Automation: I develop bespoke Python scripts to automate data extraction, perform statistical analysis (using Pandas/NumPy), and integrate bioinformatic pipelines. • Pharmacokinetics: Predictive ADMET profiling to ensure lead compounds have drug-like properties.