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
• 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. 21 Feb 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., Liu, 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
• Structural basis of the membrane intramolecular transacylase reaction responsible for lyso-form lipoprotein synthesis, Olatunji, S., Bowen, K., Huang, C., Weichert, D., Singh, W., Tikhonova, I., Scanlan, E., Olieric, V., Caffrey, M. Dec 2021, In: Nature Communications

• Guillaume Houppy Computational approaches to engineer enzymes for improved cold-water performance Start Date: 01/10/2022
• Sonia Gomes Dos Santos Computational Enzyme Engineering for Biomass Breakdown: Unlocking Sustainable Lignocellulosic Resource Valorization Start Date: 01/10/2020

Chemistry PhD February 27 2017