Dr Warispreet Singh

Dr Warispreet Singh is an Assistant Professor in Computational Chemistry. WS’s research has focused primarily on computational protein engineering using molecular docking, atomistic molecular dynamics (aMD) simulations, quantum mechanical / molecular mechanics calculations (QM/MM), alchemical free energy calculations and machine learning to improve the substrate scope, catalytic efficiency, stereoselectivity and regioselectivity of industrially important enzymes.

• Please visit the Pure Research Information Portal for further information
• Hydroxylation mechanism of lignin-derived aromatic substrates catalyzed by plant P450 cinnamate 4-hydroxylase, Santos, S., James, P., Bommareddy, R., Jiang, Y., Li, J., Li, C., Singh, W., Huang, M. 7 Dec 2025, In: Catalysis Science and Technology
• Unusual mechanism of aziridine biosynthesis catalysed by the αKG-dependent non-heme enzyme TqaL, Singh, W., Huang, M. 14 May 2025, In: Physical Chemistry Chemical Physics
• Impact of the T296S Mutation in P450 GcoA for Ary-O-demethylation: A QM/MM study, Gomes Dos Santos, S., Bommareddy, R., Black, G., Singh, W. 11 Jan 2024, In: Frontiers in Chemistry
• Rational design of a cyclohexanone dehydrogenase for enhanced α,β-desaturation and substrate specificity, Singh, W., Brown, N., McCue, H., Marriott, S., Wilson, R., Perry, J., Turkenburg, J., Dubey, K., Prior, S., Carnell, A., Taylor, E., Black, G. 7 Apr 2024, In: Chemical Science
• Remarkably Selective Binding, Behavior Modification, and Switchable Release of (Bipyridine)3Ru(II) vis-à-vis (Phenanthroline)3Ru(II) by Trimeric Cyclophanes in Water, Lin, H., Yao, C., Li, J., Nimal Gunaratne, H., Singh, W., Huang, M., Anslyn, E., De Silva, A. 28 Aug 2023, In: JACS Au
• Substrate Conformation Regulates Aromatic C-H Vs C-F Bond Activation in Heme-Dependent Tyrosine Hydroxylase, Singh, W., Gomes Dos Santos, S., Yadav, S., Black, G., Dubey, K. 16 May 2023, In: Biochemistry
• The substrate specificity in the O-demethylation of 4-alkylguaiacols by cytochrome P450 AgcAP450, Santos, S., Bommareddy, R., Black, G., Singh, W., Huang, M. 7 Apr 2023, In: Catalysis Science and Technology
• Computer-Informed Engineering: A New Class I Sesquiterpene Synthase JeSTS4 for the Synthesis of an Unusual C10-(S)-Bicyclogermacrene, Yang, X., Zhou, J., Ge, J., Li, W., Liang, D., Singh, W., Nie, S., Black, G., Liu, J., Sun, M., Qiao, J., Huang, M. 1 Apr 2022, In: ACS Catalysis
• Single-Site Mutation Induces Water-Mediated Promiscuity in Lignin Breaking Cytochrome P450_GcoA, Singh, W., Santos, S., Black, G., James, P., Huang, M., Dubey, K. 21 Jun 2022, In: ACS Omega
• Taming Tris (bipyridine) ruthenium (II) and Its Reactions in Water by Capture/Release with Shape-Switchable Symmetry-Matched Cyclophanes, Yao, C., Lin, H., Daly, B., Xu, Y., Singh, W., Gunaratne, H., Browne, W., Bell, S., Nockemann, P., Huang, M., Kavanagh, P., De Silva, A. 23 Mar 2022, In: Journal of the American Chemical Society

• Julia Zajac De novo enzyme engineering using artificial intelligence and computational chemistry. Start Date: 01/10/2025
• Julia Zajac De novo enzyme engineering using artificial intelligence and computational chemistry. Start Date: 01/10/2025 End Date: 17/10/2025
• Guillaume Houppy Computational approaches to engineer enzymes for improved cold-water performance Start Date: 01/10/2022
• Jodie Hughes Artificial enzyme design using artificial intelligence and computational chemistry. Start Date: 01/10/2025 End Date: 17/10/2025
• Mian Munir Investigations of lipoprotein biosynthesis in bacteria: structural-functional relationship of prolipoprotein diacylglyceryl transferase? Start Date: 26/06/2025 End Date: 17/10/2025
• Jodie Hughes Artificial enzyme design using artificial intelligence and computational chemistry. Start Date: 01/10/2025
• Mian Munir Investigations of lipoprotein biosynthesis in bacteria: structural-functional relationship of prolipoprotein diacylglyceryl transferase? Start Date: 26/06/2025 End Date: 21/03/2026
• Krithik Murali Padma Rekha In-silico engineering and de novo design of proteins to improve their performance for fabric and home care applications. Start Date: 01/10/2024
• Guillaume Houppy Computational approaches to engineer enzymes for improved cold-water performance Start Date: 01/10/2022 End Date: 17/10/2025
• Krithik Murali Padma Rekha In-silico engineering and de novo design of proteins to improve their performance for fabric and home care applications. Start Date: 01/10/2024 End Date: 17/10/2025

Chemistry PhD February 27 2017