Dr Hafiz Saqib Ali
About Me - CV - Publications - Research - Tutorials

I serve as a Postdoctoral Research Associate at the Ineos Oxford Institute for Antimicrobial Research and Chemistry Research Laboratory within the University of Oxford, collaborating closely with the esteemed groups led by Prof. Christopher Schofield, FRS and Prof. Fernanda Duarte.

I am a computational chemist working at the intersection of computational chemistry, chemical biology and machine learning, with a specific emphasis on driving innovations in overcoming Antimicrobial Resistance (AMR). I develop and employ state-of-the-art computational strategies to identify new active drug molecules targeting AMR and investigating their mechanisms of action. These methodologies include electronic structure methods, classical molecular modelling, hybrid quantum mechanics / molecular mechanics (QM/MM) and machine-learning techniques. Prior to my work at Oxford, I worked as a Postdoctoral Research Associate in Dr. Amanda Jarvis' group at The University of Edinburgh. I specialize in structurally modeling artificial metalloenzymes to enhance their efficiency while also innovating the design of new metalloenzymes. My approach integrates various computational techniques, spanning from molecular docking studies to hybrid QM/MM calculations. Preceding this, I earned my PhD degree in 2021 from The University of Manchester, where I worked with Dr. Richard Henchman and Prof. Samuel de Visser, FRS at Manchester Institute of Biotechnology. My research was focused on the development and implementation of algorithms to determine the reactions kinetics and stability of biomolecules.


Contact Info

Email: hafiz.ali@chem.ox.ac.uk
Twitter: @HafizSaqibAl1
Github: HafizSaqibAli
LinkedIn: LinkedIn
Google Scholar

Latest News

March 2022: Started Postdoc with Prof. Christopher Schofield, FRS, at the University of Oxford, England, UK.

September 2021: Started Postdoc with Dr. Amanda Jarvis at the University of Edinburgh, Scotland, UK.

May 2021: Successfully defended my PhD dissertation without revisions, submitted my thesis, and graduated from The University of Manchester!

July 2019: My first paper from PhD work on Multiscale Cell Correlation (MCC) Theory is published!

February 2018: Started my PhD with Dr. Richard Henchman and Prof. Samuel de Visser, FRS, at The Manchester Institute of Biotechnology, The University of Manchester, UK.

August 2017: I was honored to receive the Chief Minister Merit Scholarship from the Government of Pakistan, enabling me to pursue my PhD at one of the Top 50 Universities in the world.


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Latest Publications (see all)

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QM/MM Study Into the Mechanism of Oxidative C=C Double Bond Cleavage by Lignostilbene-alpha,beta-Dioxygenase

Hafiz Saqib Ali, Sam P. de Visser

Chemistry: A European Journal, 2024, e202304172.

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Catalytic Divergencies in the Mechanism of L-Arginine Hydroxylating Nonheme Iron Enzymes

Hafiz Saqib Ali, Sam P. de Visser

Frontiers in Chemistry, 2024, 12, 1-14.

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Using BpyAla to Generate Copper Artificial Metalloenzymes: A Catalytic and Structural Study

Eva Klemencic, Richard Brewster, Hafiz Saqib Ali, Julia Richardson, Amanda Jarvis

Catalysis Science & Technology, 2024, 14, 1622-1632.

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How Does the Nonheme Iron Enzyme NapI React through l-Arginine Desaturation Rather Than Hydroxylation? A Quantum Mechanics/Molecular Mechanics Study

Hafiz Saqib Ali, Jim Warwicker, Sam P. de Visser

ACS Catalysis, 2023, 13, 10705–10721.

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Energy-Entropy Multiscale Cell Correlation Method to Predict Toluene-Water LogP in the SAMPL9 Challenge

Hafiz Saqib Ali, Richard Henchman

Physical Chemistry Chemical Physics, 2023, 25, 27524-27531.

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Emerging Perception of Activity Cliffs: A Barief Review

Hafiz Saqib Ali

UCP Journal of Science & Technology, 2024, 1, 15-29.

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Identification of Potential Inhibitors Targeting Yellow Fever Virus Helicase Through Ligand and Structure-based Computational Studies

Sumera Zaib, Nehal Rana, Hafiz Saqib Ali, Mujeeb ur Rehman, Nasser S. Awwad, Hala A. Ibrahium, Imtiaz Khan

Journal of Biomolecular Structure and Dynamics, 2023, 253, 127379.

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Discovery of Druggable Potent Inhibitors of Serine Proteases and Farnesoid X-Receptor by Ligand-based Virtual Screening to Obstruct SARS-CoV-2

Sumera Zaib, Nehal Rana, Hafiz Saqib Ali, Nadia Hussain, Areeba, Hanan A. Ogaly, Fatimah A.M. Al-Zahrani, Imtiaz Khan

International Journal of Biological Macromolecules, 2023, 253, 127379.

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Impact of Counteranions on N-heterocyclic Carbene Gold(I)-Catalyzed Cyclization of Propargylic Amide

Hafiz Saqib Ali, Aqeel A. Hussein, Mohammed Obies

RSC Advances, 2023, 13, 2896-2902.

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Electrostatic Perturbations in the Substrate-Binding Pocket of Taurine/α-Ketoglutarate Dioxygenase Determine its Selectivity

Hafiz Saqib Ali, Sam P. de Visser

Chemistry: A European Journal, 2022, 16, e202104167.

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