Profile Details

Create Project

★★★★★

☆☆☆☆☆

USD 25 /hr

★★★★★

☆☆☆☆☆

Hire Dr. Shahid D.

Oman

USD 25 /hr

Computational Chemist | Molecular Dynamics & Quantum Chemistry

Profile Summary

I am a PhD-qualified Computational and Theoretical Chemist with over 8 years of research experience in molecular modeling, molecular dynamics (MD) simulations, and quantum chemical calculations applied to complex chemical and biological systems. I completed my PhD in Chemistry with a research focus on molecular dynamics simulation of drug–polymer nanomaterials for drug delivery applications, where I investigated drug–polymer interactions, solubility enhancement, structural stability, and thermodynamic behavior using advanced simulation techniques. I also hold an M.Phil. in Chemistry from the HEJ Research Institute of Chemistry (ICCBS), University of Karachi, where my thesis involved MD simulation of a metalloprotein (Mammalian 5-Lipoxygenase), resulting in a first-author publication. My technical expertise includes: Molecular Dynamics Simulations (all-atom and coarse-grained) Free Energy Methods: MM-PBSA, Thermodynamic Integration, Metadynamics, FEP Quantum Chemistry & DFT Calculations (charge derivation, geometry optimization, ESP analysis) Force Field Development & Validation, including metal–ligand environments in metalloproteins Protein–ligand, drug–polymer, polymer–nanomaterial, and membrane systems Docking, conformer sampling, and interaction energy decomposition I have hands-on experience with major computational tools and software, including GROMACS, AMBER, PLUMED, Gaussian, ORCA, CHARMM-GUI, MOE, and related analysis workflows. I am particularly skilled in designing simulation protocols, validating force-field consistency, and interpreting results in a physically meaningful and publication-ready manner. My research has resulted in multiple peer-reviewed publications, with additional manuscripts under review in international journals. I have also collaborated on interdisciplinary projects involving nanomaterials, hydrogels, metalloproteins, and energy-related materials, and I regularly assist with scientific writing, reviewer responses, and methodological justification for computational studies. As a consultant, I offer: End-to-end computational modeling and simulation support Troubleshooting and optimization of MD/QM workflows Interpretation and visualization of simulation data Support for research projects, theses, and manuscripts I am detail-oriented, scientifically rigorous, and committed to delivering reliable, reproducible, and high-quality computational results tailored to each client’s research objectives.

Subject Matter Expertise

• ☆ Drug Discovery
• ☆ High Throughput Screening (HTS)
• ☆ Drug Target Identification
• ☆ Hit-to-Lead & Lead Optimization

Services

• Writing

Writing Technical Writing

Work Experience

Senior Research Assistant

NMSRC University Of Nizwa

September 2024 - Present

Researcher Assistant

University of Nizwa

September 2024 - February 2026

Education

Ph.D., Chemistry

H.E.J Research Institute of Chemistry, University of Karachi

August 2019 - October 2024

Ph.D. (ICCBS)

University of Karachi HEJ Research Institute of Chemistry

July 2019 - October 2024

Certifications

• Specialist in Chemistry

  University of Karachi

  October 2024 - Present

Publications

JOURNAL ARTICLE

Shahid Duran, Atta Ullah, Muhammad Waqas, Najeeb Ur Rehman, Sadeeq ur Rahman, Magda H. Abdellattif, Afnan Jan, Mohammad Zubair, Mesaik M. Ahmed, Ajmal Khan, et al. (2025). Identifying potent natural inhibitors of the hepatitis C virus NS3 protein using multiple computational and molecular approaches . Computers in Biology and Medicine.

Shahid Duran, Muhammad Nasrullah Khan, Muhammad Ibrahim, Sajid Ali, Samee Ullah, Mumtaz Ali, Sobia Ahsan Halim, Magda H. Abdellattif, Ajmal Khan, Ahmed Al-Harrasi (2025). Exploring 2-mercaptobenzimidazole-derived N-acylhydrazide-hydrazones for anticholinesterase activity: Synthesis, docking, and DFT investigations . Journal of Molecular Structure.

Muhammad Bilal Azmi, Muhammad Waqas, Shahid Durran, Palvasha Hussain, Muhammad Yahya Noori, Syed Danish Haseen Ahmed, Gehan Ahmed Othman, Mesaik M. Ahmed, Sobia Ahsan Halim, Ajmal Khan, et al. (2025). Identification of novel natural inhibitors of Mycobacterium tuberculosis DNA-directed RNA polymerase via extensive computational screening and MMGBSA . Journal of Molecular Liquids.

Shahid Duran, Syed Tarique Moin (2024). Chitosan nanoparticles as drug carrier of gentamicin - density functional theory and molecular dynamics simulation studies . Journal of Molecular Liquids.

Shahid Duran, Muhammad Ali Minhas, Sumera Shezadi, Müge Andac, Huma Shaikh, Syed Tarique Moin, Shaheen Faizi, Muhammad Iqbal Bhanger, Muhammad Imran Malik (2024). Imprinting-based smart syringe: A fast, efficient, and selective approach for extraction of methyl gallate from Caesalpinia pulcherrima extract . Journal of Industrial and Engineering Chemistry.

Shahid Duran, Jamshed Anwar, Syed Tarique Moin (2023). Interaction of gentamicin and gentamicin-AOT with poly-(lactide-co-glycolate) in a drug delivery system - density functional theory calculations and molecular dynamics simulation . Biophysical Chemistry.

Shahid Duran, Syed Tarique Moin (2023). Structure and dynamics of 5-lipoxygenase and its complexes — a molecular dynamics simulation study . Journal of Molecular Modeling.

Shahid Duran, Munazza Raza Mirza, Matthias Rainer, Syed Tarique Moin, M. Iqbal Choudhary, Günther K. Bonn (2019). Highly selective enrichment of phosphopeptides using poly(dibenzo‐18‐crown‐6) as a solid‐phase extraction material . Biomedical Chromatography.