Profile Details

Create Project

★★★★★

☆☆☆☆☆

USD 40 /hr

★★★★★

☆☆☆☆☆

Hire Dr. Muneeb A.

Pakistan

USD 40 /hr

Computational Chemist | DFT, Molecular Dynamics & Computer-Aided Drug Design Expert | Materials Modeling | Scientific Co

Profile Summary

Assistant Professor of Chemistry with expertise in computational chemistry, molecular modelling, and computer-aided drug design. My research combines first-principles Density Functional Theory (DFT) calculations with molecular dynamics (MD) simulations to investigate materials, biomolecular systems, and structure-activity relationships. Extensive experience in conducting research for both academic and industrial applications, with publications in high-impact peer-reviewed journals. My work spans computational materials science, heterogeneous catalysis, hydrogen storage materials, CO₂ electroreduction, adsorption studies, and biomolecular simulations for drug discovery and mechanistic investigations. I collaborate closely with experimental researchers to design computational studies that complement laboratory findings, explain experimental observations, and identify molecular mechanisms. Rather than simply performing simulations, I help clients formulate research strategies, interpret computational data, and prepare publication-quality figures and scientific reports. My technical expertise includes DFT calculations using CP2K; molecular dynamics simulations (QM/MM) using GROMACS, AMBER; protein–ligand interaction analysis; MM/PBSA and MM/GBSA binding free-energy calculations (PCA, FEL etc); molecular docking; electronic structure analysis; and scientific visualization. Whether you require complete computational research, mechanistic insights, manuscript support, reviewer response assistance, or independent scientific consulting, I provide rigorous, reproducible, and publication-quality computational solutions tailored to your research objectives.

Subject Matter Expertise

• ☆ Computational Biology

Services

• Research
• Data & AI
• Product Development

Research Gap Analysis, Scientific and Technical Research, Systematic Literature Review

Data & AI Predictive Modeling, Statistical Analysis, Data Visualization

Product Development Product Launch Support, Prototyping

Work Experience

ASSISTANT PROFESSOR

Higher Education Department, KP

January 2018 - Present

Research Fellow

International Center for Chemical and Biological Sciences

July 2016 - Present

Education

Ph.D. Chemistry

Internation Center for Chemical and Biological Science, University of Karachi

October 2024 - Present

Certifications

• Python Block course

  ICCBS

  January 2026 - Present

Publications

JOURNAL ARTICLE

Muneeb Ali, Ali Raza Siddiqui, Abdul Hameed, Mohammad Nur-e-Alam, Yan Wang, Zaheer Ul-Haq (2026). Apigenin potentiates glucose stimulated insulin secretion: A mechanistic insight into the mode of activation of PKA . Computational Biology and Chemistry.

Muneeb Ali, Muhammad Huzaifa, Ayaz Mahsud, Mohammad Nur-e-Alam, Hendrik Heinz, Zaheer Ul-Haq (2026). Unveiling the quantum capacitance of Zr3C2T2 (T = O, F) for high-performance Zn-ion hybrid supercapacitors . Journal of Power Sources.

Muneeb Ali, Muhammad Huzaifa, Muhammad Shafiq, Mohammad Nur-e-Alam, John E. McGrady, Zaheer Ul-Haq (2026). Boosting hydrogen evolution with SnSX (X = O, Se, Te) Janus mono/bi-layer electrocatalysts . International Journal of Hydrogen Energy.

Muneeb Ali, Muhammad Huzaifa, Afsheen Razzaq, Hendrik Heinz, Mohammad Nur-e-Alam, Zaheer Ul-Haq (2025). Li-functionalized hexagonal boron trioxide (h-B2O3) nanosheets: A high-performance sustainable hydrogen storage solution . Journal of Energy Storage.

Muneeb Ali, Akhtar Ali, Zahida Memon, Abdul Hameed, Zaheer Ul-Haq, Rahman M. Hafizur (2025). Myricetin Amplifies Glucose–Stimulated Insulin Secretion via the cAMP-PKA-Epac-2 Signaling Cascade . Biomedicines.

Muneeb Ali, Akhtar Ali, Zahida Memon, Abdul Hameed, Zaheer Ul-Haq, Rahman M. Hafizur (2025). Myricetin Amplifies Glucose–Stimulated Insulin Secretion via the cAMP-PKA-Epac-2 Signaling Cascade . Biomedicines.

Muneeb Ali, Nadeem Ahmad, Madiha Sardar, Sajjad Haider, Mamona Mushtaq, Mohammad Nur-e-Alam, Mohammed F. Hawwal, Pinghua Sun, Zaheer Ul-Haq (2025). Harnessing virtual screening and MD simulations: a multistage approach to identifying potent and nontoxic agonists for protein kinase A . Molecular Diversity.

Muneeb Ali, Kashif Hussain, Abdul Jabbar, Khwaja Ali Hasan, Zaheer Ul-Haq, Muhammad Raza Shah, Saeed Ahmad Khan, Md Abdur Rashid, Mohsin Kazi, Muhammad Naseer Abbas (2023). Investigating the self-assembling of nicotinic hydrazide-based amphiphile into nano-range vesicles and its amphotericin B loading applications . Drug Delivery.