Dr Warispreet Singh

Assistant Professor

Department: Applied Sciences

Research Themes and Scholarly Interests

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.

Key Publications

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
Simulations Reveal Key Role of Arg15 for Promiscuous Activity in HisA Enzyme, Dubey, K., Singh, W. 28 Dec 2021, In: Organic & Biomolecular Chemistry

PGR Supervision

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