Profile Details

Create Project

★★★★★

☆☆☆☆☆

USD 24 /hr

★★★★★

☆☆☆☆☆

Hire Humaira Z.

Pakistan

USD 24 /hr

Computational Drug Discovery Expert | Molecular Docking, Network Pharmacology, DFT (Gaussian) & ADMET, MD Simulation

Profile Summary

I am a computational chemist and drug-discovery researcher specializing in in-silico analysis for pharmaceutical and life-science projects. I have authored or co-authored 25+ research papers in international journals (RSC Advances, Journal of Molecular Structure, Journal of Computational Electronics, and others), and I deliver publication-ready results formatted to Q1 journal standards. My core services: • Molecular Docking & Post-Docking — protein–ligand and protein–protein docking, virtual screening, re-docking validation (RMSD), and 2D/3D interaction visualization (AutoDock Vina, PyRx, MOE, HDOCK, Discovery Studio). • Network Pharmacology — compound–target network construction, protein–protein interaction (PPI) networks, hub-gene identification, and KEGG/GO enrichment analysis using Cytoscape. • DFT (Gaussian 16) — geometry optimization, HOMO–LUMO and electronic property analysis, DOS/TDOS/PDOS plots, and RDG isosurface visualization (GaussSum, Multiwfn, VMD). • MD Simulation & Binding Free Energy — GROMACS simulations with MM-PBSA/MM-GBSA analysis (RMSD, RMSF, Rg, SASA, H-bonds). • Drug-Likeness, ADMET & Toxicity Prediction — oral bioavailability, ADMET profiling, and hepato-/neuro-/cardio-toxicity screening; QSAR modeling and SAR analysis. With a strong publication record and hands-on CADD training, I provide clear, well-documented reports suitable for thesis chapters and journal submission — with fast turnaround and reliable communication throughout.

Subject Matter Expertise

• ☆ Teacher Education
• ☆ Drug Discovery
• ☆ High Throughput Screening (HTS)
• ☆ Drug Target Identification
• ☆ Hit-to-Lead & Lead Optimization
• ☆ High Content Screening/Imaging
• ☆ Medicinal Chemistry
• ☆ Drug Design
• ☆ Combinatorial Chemistry
• ☆ Structure-Activity Relationship (SAR) Studies
• ☆ Vaccine Development
• ☆ Pharmaceutical Management
• ☆ Pharmaceutical Technology

Services

• Writing
• Research
• Consulting

Writing Medical Writing, Technical Writing, Copywriting, Creative Writing

Research Scientific and Technical Research

Consulting Scientific and Technical Consulting

Work Experience

Lecturer

Govt. Graduate College for Women, Malakwal, Mandi Bahauddin

November 2024 - Present

CEO Founder

Computational Hub

August 2024 - Present

Lecturer

Govt. Post Graduate College for Women, Mandian, Abbottabad

August 2022 - January 2023

Education

MS in Chemistry

COMSATS University Islamabad, Abbottabad

September 2022 - June 2024

BS in Chemistry (Chemistry )

Abbottabad University of Science and Technology

September 2018 - June 2022

Certifications

• Research Internship in Computer-Aided Drug Designand Molecular Modeling

  Bionexam

  https://www.linkedin.com/company/bionexam/posts/?feedView=all

  January 2026 - Present