プロフィール詳細

プロジェクトを作成

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Humaira Z.に依頼

Pakistan

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

プロフィール概要

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.

専門分野

• ☆ 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

サービス

• Writing
• Research
• Consulting

Writing Medical Writing, Technical Writing, Copywriting, Creative Writing

Research Scientific and Technical Research

Consulting Scientific and Technical Consulting

職務経験

Lecturer

Govt. Graduate College for Women, Malakwal, Mandi Bahauddin

11月 2024 - 現在

CEO Founder

Computational Hub

8月 2024 - 現在

Lecturer

Govt. Post Graduate College for Women, Mandian, Abbottabad

8月 2022 - 1月 2023

学歴

MS in Chemistry

COMSATS University Islamabad, Abbottabad

9月 2022 - 6月 2024

BS in Chemistry (Chemistry )

Abbottabad University of Science and Technology

9月 2018 - 6月 2022

認定資格

• Research Internship in Computer-Aided Drug Designand Molecular Modeling

  Bionexam

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

  1月 2026 - 現在