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<title>Hafiz Saqib Ali </title>
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<meta name="description" content="Hafiz Saqib Ali is a postdoctoral resaerch associates in the INEOS Oxford Institute at the University of Oxford.">
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<a class="title_name" href="index.html">Dr Hafiz Saqib Ali</a>
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I serve as a Postdoctoral Research Associate at the <a href="https://www.ineosoxford.ox.ac.uk">Ineos Oxford Institute for Antimicrobial Research </a> and <a href="https://www.chem.ox.ac.uk">Chemistry Research Laboratory </a> within the <a href="https://www.ox.ac.uk">University of Oxford</a>, collaborating closely with the esteemed groups led by <a href="https://schofield.web.ox.ac.uk">Prof. Christopher Schofield</a>, FRS and <a href="https://www.duartegroupchem.org">Prof. Fernanda Duarte</a>.
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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 <a href="https://www.who.int/news-room/fact-sheets/detail/antimicrobial-resistance">Antimicrobial Resistance (AMR)</a>. 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 <a href="https://www.amandajarvis.co.uk">Dr. Amanda Jarvis' </a> group at <a href="https://www.ed.ac.uk"> The University of Edinburgh</a>. 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 <a href="https://www.manchester.ac.uk"> The University of Manchester</a>, where I worked with <a href="https://scholar.google.com/citations?user=9kUV7lUAAAAJ&hl=en"> Dr. Richard Henchman </a> and <a href="https://research.manchester.ac.uk/en/persons/sam.devisser"> Prof. Samuel de Visser</a>, FRS at <a href="https://www.mib.manchester.ac.uk"> Manchester Institute of Biotechnology</a>. My research was focused on the development and implementation of algorithms to determine the reactions kinetics and stability of biomolecules.
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Email: <a href="mailto:[email protected]">[email protected]</a><BR>
Twitter: <a href="https://twitter.com/HafizSaqibAl1">@HafizSaqibAl1</a><BR>
Github: <a href="https://github.com/HafizSaqibAli/">HafizSaqibAli</a><BR>
LinkedIn: <a href="https://www.linkedin.com/in/dr-h-saqib-ali-02a324123/">LinkedIn</a><BR>
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<h3>Latest News</h3>
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March 2022: Started Postdoc with <a href="https://schofield.web.ox.ac.uk">Prof. Christopher Schofield</a>, FRS, at the University of Oxford, England, UK.
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September 2021: Started Postdoc with <a href="https://www.amandajarvis.co.uk">Dr. Amanda Jarvis</a> at the University of Edinburgh, Scotland, UK.
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May 2021: Successfully defended my PhD dissertation without revisions, submitted my thesis, and graduated from The University of Manchester!
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July 2019: My first paper from PhD work on <a href="https://www.mdpi.com/1099-4300/21/8/750">Multiscale Cell Correlation (MCC) Theory</a> is published!
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February 2018: Started my PhD with <a href="https://scholar.google.com/citations?user=9kUV7lUAAAAJ&hl=en"> Dr. Richard Henchman</a> and <a href="https://research.manchester.ac.uk/en/persons/sam.devisser"> Prof. Samuel de Visser</a>, FRS, at The Manchester Institute of Biotechnology, The University of Manchester, UK.
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August 2017: I was honored to receive the <a href="https://www.peef.org.pk/cmms">Chief Minister Merit Scholarship</a> 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</span> <a href="publications.html">(see all)</a> </div>
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<img src="papers/Electric_Field_Vector.png" alt="Image Description" width="160" height="150" style="margin-right: 10px;">
<div style="width: 90%; margin-top: 10px;">
<p style="margin-bottom: 3px;"><a href="https://doi.org/10.1002/chem.202304172">QM/MM Study Into the Mechanism of Oxidative C=C Double Bond Cleavage by Lignostilbene-alpha,beta-Dioxygenase</a></p>
<p style="margin-bottom: 3px;"><a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a>, Sam P. de Visser</p>
<p style="margin-bottom: 3px;"><em>Chemistry: A European Journal</em>, <strong>2024</strong>, e202304172.</p>
<p style="margin-bottom: 0;"><a href="https://doi.org/10.1002/chem.202304172"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a></p>
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<img src="papers/VioC_MT.jpeg" alt="Image Description" width="160" height="150" style="margin-right: 10px;">
<div style="width: 90%; margin-top: 10px;">
<p style="margin-bottom: 3px;"><a href="https://doi.org/10.1021/acscatal.4c02365">Probing Ferryl Reactivity in a Nonheme Iron Oxygenase Using an Expanded Genetic Code</a></p>
<p style="margin-bottom: 3px;">Florence J. Hardy, Matthew G. Quesne, Emilie F. Gérard, Jingming Zhao, Mary Ortmayer, Christopher J. Taylor, <a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a>, Jeffrey W. Slater, Colin W. Levy, Derren J. Heyes, J. Martin Bollinger, Jr., Sam P. de Visser, Anthony P. Green</p>
<p style="margin-bottom: 3px;"><em>ACS Catalysis</em>, <strong>2024</strong>, 14, 11584–11590.</p>
<p style="margin-bottom: 0;"><a href="https://doi.org/10.1021/acscatal.4c02365"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/VioC_MT.ris"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a></p>
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<div style="display: flex; align-items: center;">
<img src="papers/L_Arg_Mechanism.png" alt="Image Description" width="160" height="150" style="margin-right: 10px;">
<div style="width: 90%; margin-top: 10px;">
<p style="margin-bottom: 3px;"><a href="https://www.frontiersin.org/articles/10.3389/fchem.2024.1365494/">Catalytic Divergencies in the Mechanism of L-Arginine Hydroxylating Nonheme Iron Enzymes</a></p>
<p style="margin-bottom: 3px;"><a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a>, Sam P. de Visser</p>
<p style="margin-bottom: 3px;"><em>Frontiers in Chemistry</em>, <strong>2024</strong>, 12, 1-14.</p>
<p style="margin-bottom: 0;"><a href="https://www.frontiersin.org/articles/10.3389/fchem.2024.1365494/"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a></p>
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<img src="papers/NapI.tiff" alt="Image Description" width="160" height="150" style="margin-right: 10px;">
<div style="width: 90%; margin-top: 10px;">
<p style="margin-bottom: 3px;"><a href="https://doi.org/10.1021/acscatal.3c02262">How Does the Nonheme Iron Enzyme NapI React through l-Arginine Desaturation Rather Than Hydroxylation? A Quantum Mechanics/Molecular Mechanics Study</a></p>
<p style="margin-bottom: 3px;"><a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a>, Jim Warwicker, Sam P. de Visser</p>
<p style="margin-bottom: 3px;"><em>ACS Catalysis</em>, <strong>2023</strong>, 13, 10705–10721.</p>
<p style="margin-bottom: 0;"><a href="https://doi.org/10.1021/acscatal.3c02262"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/NapI.bib"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a></p>
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<div style="display: flex; align-items: center;">
<img src="papers/SAMPL9.tiff" alt="Image Description" width="160" height="150" style="margin-right: 10px;">
<div style="width: 90%; margin-top: 10px;">
<p style="margin-bottom: 3px;"><a href="https://doi.org/10.1039/D3CP03076H">Energy-Entropy Multiscale Cell Correlation Method to Predict Toluene-Water LogP in the SAMPL9 Challenge</a></p>
<p style="margin-bottom: 3px;"><a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a>, Richard Henchman</p>
<p style="margin-bottom: 3px;"><em>Physical Chemistry Chemical Physics</em>, <strong>2023</strong>, 25, 27524-27531.</p>
<p style="margin-bottom: 0;"><a href="https://doi.org/10.1039/D3CP03076H"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/SAMPL9.bib"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a> <a href="https://github.com/HafizSaqibAli/SAMPL9"><img src="img/github.png" alt="Website Image" width="25" height="25"> [Code]</a> <a href="https://github.com/HafizSaqibAli/SAMPL9/tree/main/Datafiles"><img src="img/data.png" alt="Website Image" width="25" height="25"> [Data]</a></p>
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<div style="display: flex; align-items: center;">
<img src="papers/activity_cliffs.tiff" alt="Image Description" width="160" height="160" style="margin-right: 15px;">
<div style="width: 80%; margin-top: 10px;">
<p style="margin-bottom: 3px;"><a href="http://ojs.ucp.edu.pk/index.php/ucpjst/article/view/37">Emerging Perception of Activity Cliffs: A Barief Review</a></p>
<p style="margin-bottom: 3px;"><a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a></p>
<p style="margin-bottom: 3px;"><em>UCP Journal of Science & Technology</em>, <strong>2024</strong>, 1, 15-29.</p>
<p style="margin-bottom: 0;"><a href="http://ojs.ucp.edu.pk/index.php/ucpjst/article/view/37"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a></p>
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<img src="papers/Anthranilamide.jpeg" alt="Image Description" width="160" height="160" style="margin-right: 15px;">
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<p style="margin-bottom: 3px;"><a href="https://doi.org/10.1016/j.ijbiomac.2024.132748">Design and Discovery of Anthranilamide Derivatives as a Potential Treatment for Neurodegenerative Disorders via Targeting Cholinesterases and Monoamine Oxidases</a></p>
<p style="margin-bottom: 3px;">Sumera Zaib, Imtiaz Khan, <a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a>, Muhammad Tayyab Younas, Aliya Ibrar, Abdel-Basit Al-Odayni, Abdullah A. Al-Kahtani</p>
<p style="margin-bottom: 3px;"><em>International Journal of Biological Macromolecules</em>, <strong>2024</strong>, 272, 132784.</p>
<p style="margin-bottom: 0;"><a href="https://doi.org/10.1016/j.ijbiomac.2024.132748"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/Anthranilamide.bib"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a></p>
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<div style="display: flex; align-items: center;">
<img src="papers/SARS-CoV-2.jpg" alt="Image Description" width="160" height="130" style="margin-right: 15px;">
<div style="width: 80%; margin-top: 10px;">
<p style="margin-bottom: 3px;"><a href="https://doi.org/10.1016/j.ijbiomac.2023.127379">Discovery of Druggable Potent Inhibitors of Serine Proteases and Farnesoid X-Receptor by Ligand-based Virtual Screening to Obstruct SARS-CoV-2</a></p>
<p style="margin-bottom: 3px;">Sumera Zaib, Nehal Rana, <a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a>, Nadia Hussain, Areeba, Hanan A. Ogaly, Fatimah A.M. Al-Zahrani, Imtiaz Khan</p>
<p style="margin-bottom: 3px;"><em>International Journal of Biological Macromolecules</em>, <strong>2023</strong>, 253, 127379.</p>
<p style="margin-bottom: 0;"><a href="https://doi.org/10.1016/j.ijbiomac.2023.127379"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/SARSCoV2.bib"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a></p>
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</div>
<div style="display: flex; align-items: center;">
<img src="papers/Gold1.jpeg" alt="Image Description" width="160" height="130" style="margin-right: 10px;">
<div style="width: 90%; margin-top: 10px;">
<p style="margin-bottom: 3px;"><a href="https://doi.org/10.1039/D2RA06210K">Impact of Counteranions on N-heterocyclic Carbene Gold(I)-Catalyzed Cyclization of Propargylic Amide</a></p>
<p style="margin-bottom: 3px;"><a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a>, Aqeel A. Hussein, Mohammed Obies</p>
<p style="margin-bottom: 3px;"><em>RSC Advances</em>, <strong>2023</strong>, 13, 2896-2902.</p>
<p style="margin-bottom: 0;"><a href="https://doi.org/10.1039/D2RA06210K"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/Gold1.bib"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a></p>
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<img src="papers/TauD.tiff" alt="Image Description" width="160" height="160" style="margin-right: 15px;">
<div style="width: 80%; margin-top: 10px;">
<p style="margin-bottom: 3px;"><a href="https://doi.org/10.1002/chem.202104167">Electrostatic Perturbations in the Substrate-Binding Pocket of Taurine/α-Ketoglutarate Dioxygenase Determine its Selectivity</a></p>
<p style="margin-bottom: 3px;"><a href="https://hafizsaqibali.github.io">Hafiz Saqib Ali</a>, Sam P. de Visser</p>
<p style="margin-bottom: 3px;"><em>Chemistry: A European Journal</em>, <strong>2022</strong>, 16, e202104167. </p>
<p style="margin-bottom: 0;"><a href="https://doi.org/10.1002/chem.202104167"><img src="img/website.png" alt="Website Image" width="25" height="25"> Website</a> <a href="bibtex/TauD.bib"><img src="img/bibtex.jpeg" alt="Website Image" width="25" height="25"> [BibTex]</a></p>
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