Warispreet Singh

Search results

• 2024

  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. 11, 8 p., 1327398.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  34 Downloads (Pure)

• Rational design of a cyclohexanone dehydrogenase for enhanced α,β-desaturation and substrate specificity

  Singh, W., Brown, N. L., McCue, H. V., Marriott, S. R., Wilson, R. C., Perry, J., Turkenburg, J. P., Dubey, K. D., Prior, S. H., Carnell, A. J., Taylor, E. J. & Black, G. W., 7 Apr 2024, In: Chemical Science. 15, 13, p. 4969-4980 12 p.

  Research output: Contribution to journal › Article › peer-review

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  2 Citations (Scopus)

  32 Downloads (Pure)
• 2023

  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.-Y., Yao, C.-Y., Li, J., Nimal Gunaratne, H. Q., Singh, W., Huang, M., Anslyn, E. V. & De Silva, A. P., 28 Aug 2023, In: JACS Au. 3, 8, p. 2257-2268 12 p.

  Research output: Contribution to journal › Article › peer-review

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  22 Downloads (Pure)

• 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. D., 16 May 2023, In: Biochemistry. 62, 10, p. 1577-1587 11 p.

  Research output: Contribution to journal › Article › peer-review
  1 Citation (Scopus)

• The substrate specificity in the O-demethylation of 4-alkylguaiacols by cytochrome P450 AgcAP450

  Santos, S. F. G., Bommareddy, R., Black, G., Singh, W. & Huang, M., 7 Apr 2023, In: Catalysis Science and Technology. 13, 7, p. 2070-2079 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  4 Citations (Scopus)
• 2022

  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. 12, 7, p. 4037-4045 9 p., 12.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Bicyclogermacrene 100%
  • Terpenoid 100%
  • Sesquiterpene 50%
  • Prenyl Diphosphate 50%
  • Carbocation 50%
  13 Citations (Scopus)

  20 Downloads (Pure)

• 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. D., 21 Jun 2022, In: ACS Omega. 7, 24, p. 21109–21118 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Lignin 100%
  • Mutation 80%
  • Water Type 60%
  • Molecular Dynamics 40%
  • Chemical Reaction 40%
  70 Downloads (Pure)

• 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. Q. N., Browne, W. R., Bell, S. E. J., Nockemann, P., Huang, M., Kavanagh, P. & De Silva, A. P., 23 Mar 2022, In: Journal of the American Chemical Society. 144, 11, p. 4977–4988 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Electrocatalysis 100%
  • Photocatalysis 100%
  • Ruthenium 100%
  • Complexation 100%
  • Cyclophane 50%
  13 Citations (Scopus)

  34 Downloads (Pure)
• 2021

  Simulations Reveal Key Role of Arg15 for Promiscuous Activity in HisA Enzyme

  Dubey, K. D. & Singh, W., 28 Dec 2021, In: Organic & Biomolecular Chemistry. 19, 48, p. 10652-10661 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Lysozyme 100%
  • Anabolism 25%
  • Enzyme Activity 12%
  • Catalytic Mechanism 12%
  • Hybrid 12%
  3 Citations (Scopus)

• Structural basis of the membrane intramolecular transacylase reaction responsible for lyso-form lipoprotein synthesis

  Olatunji, S., Bowen, K., Huang, C.-Y., Weichert, D., Singh, W., Tikhonova, I. G., Scanlan, E. M., Olieric, V. & Caffrey, M., Dec 2021, In: Nature Communications. 12, 1, 14 p., 4254.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Lipoprotein Synthesis 100%
  7 Citations (Scopus)

  52 Downloads (Pure)

• Thebaine is Selectively Demethylated by Thebaine 6-O-Demethylase and Codeine-3-O-demethylase at Distinct Binding Sites: A Computational Study

  Singh, W., Hui, C., Li, C. & Huang, M., 19 Jul 2021, In: Inorganic Chemistry. 60, 14, p. 10199-10214 16 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Thebaine 100%
  • Regioselectivity 57%
  • Codeine 42%
  • Molecular Dynamics 28%
  • Morphine 28%
  3 Citations (Scopus)

  29 Downloads (Pure)
• 2020

  Regio- and stereoselectivity in the CYP450BM3-catalyzed hydroxylation of complex terpenoids: a QM/MM study

  Hui, C., Singh, W., Quinn, D., Li, C., Moody, T. S. & Huang, M., 14 Oct 2020, In: Physical Chemistry Chemical Physics. 22, 38, p. 21696-21706 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Hydroxylation 100%
  • Reactivity 60%
  • Reaction Selectivity 40%
  • Chemical Reaction 40%
  • Biosynthesis 40%
  15 Citations (Scopus)

  25 Downloads (Pure)
• 2019

  Artificial cysteine-lipases with high activity and altered catalytic mechanism created by laboratory evolution

  Cen, Y., Singh, W., Arkin, M., Moody, T. S., Huang, M., Zhou, J., Wu, Q. & Reetz, M. T., Dec 2019, In: Nature Communications. 10, 1, 3198.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Catalytic Triad 100%
  • Protein Design 33%
  • Enzyme Models 33%
  72 Citations (Scopus)

  60 Downloads (Pure)

• Mechanism of Phosphatidylglycerol Activation Catalyzed by Prolipoprotein Diacylglyceryl Transferase

  Singh, W., Bilal, M., McClory, J., Dourado, D., Quinn, D., Moody, T. S., Sutcliffe, I. & Huang, M., 22 Aug 2019, In: Journal of Physical Chemistry B. 123, 33, p. 7092-7102 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Phosphatidylglycerol 100%
  • Lipoprotein Modification 40%
  • Docking (Molecular) 40%
  • Inner Membrane 20%
  12 Citations (Scopus)

  38 Downloads (Pure)

• Reaction Mechanism of Histone Demethylation in αKG-dependent Non-Heme Iron Enzymes

  Singh, W., Quinn, D., Moody, T. S. & Huang, M., 19 Sept 2019, In: Journal of Physical Chemistry B. 123, 37, p. 7801-7811 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Histone 100%
  • Demethylation 100%
  • PHF8 50%
  • Iron 50%
  • Decarboxylation 25%
  13 Citations (Scopus)

• Stereodivergent Protein Engineering of a Lipase To Access All Possible Stereoisomers of Chiral Esters with Two Stereocenters

  Xu, J., Cen, Y., Singh, W., Fan, J., Wu, L., Lin, X., Zhou, J., Huang, M., Reetz, M. T. & Wu, Q., 15 May 2019, In: Journal of the American Chemical Society. 141, 19, p. 7934-7945 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Stereoisomer 100%
  • Protein 33%
  • Reaction Selectivity 33%
  • Chemical Reaction 33%
  • Chemical Reaction Product 33%
  131 Citations (Scopus)

  50 Downloads (Pure)

• The complex structure of bile salt hydrolase from Lactobacillus salivarius reveals the structural basis of substrate specificity

  Xu, F., Hu, X.-J., Singh, W., Geng, W., Tikhonova, I. G. & Lin, J., Dec 2019, In: Scientific Reports. 9, 1, 12438.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Salt 100%
  • Glycocholic Acid 57%
  • Substrate Specificity 42%
  • Prednisolone 28%
  • Lactobacillus salivarius 28%
  26 Citations (Scopus)

  26 Downloads (Pure)
• 2017

  Reaction Mechanism of Isopentenyl Phosphate Kinase: A QM/MM Study

  McClory, J., Timson, D. J., Singh, W., Zhang, J. & Huang, M., 14 Dec 2017, In: Journal of Physical Chemistry B. 121, 49, p. 11062-11071 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Phosphate 100%
  • Kinase 75%
  • Phosphorylation 75%
  • Conformational Change 50%
  • Catalytic Mechanism 25%
  10 Citations (Scopus)

  28 Downloads (Pure)
• 2016

  Conformational dynamics, ligand binding and effects of mutations in NirE an S-adenosyl-L-methionine dependent Methyltransferase

  Singh, W., Karabencheva-Christova, T., Black, G., Ainsley, J., Dover, L. & Christov, C., 1 Apr 2016, In: Scientific Reports. 6, 20107.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Methionine 100%
  • S-Adenosyl-L-Methionine 100%
  • Methyltransferase 66%
  • Uroporphyrinogen 33%
  • Ligand 33%
  27 Citations (Scopus)

  40 Downloads (Pure)

• Conformational flexibility influences structure–function relationships in tyrosyl protein sulfotransferase-2

  Singh, W., Karabencheva-Christova, T., Black, G., Sparagano, O. & Christov, C., 2016, In: RSC Advances. 6, 14, p. 11344-11352

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Tyrosylprotein Sulfotransferase 100%
  • Cofactors 66%
  • Posttranslational Modification 33%
  • Tyrosine Sulfation 33%
  • Medical Biology 33%
  7 Citations (Scopus)

  18 Downloads (Pure)

• Dimerization and ligand binding in tyrosylprotein sulfotransferase-2 are influenced by molecular motions

  Singh, W., Karabencheva-Christova, T., Sparagano, O., Black, G., Petrov, P. & Christov, C., 2016, In: RSC Advances. 6, 22, p. 18542-18548

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Lysozyme 100%
  • Motion 75%
  • Cofactors 75%
  • Structure 75%
  • Dimerization 75%
  3 Citations (Scopus)

  11 Downloads (Pure)

• Effects of Mutations on Structure–Function Relationships of Matrix Metalloproteinase-1

  Singh, W., Fields, G., Christov, C. & Karabencheva-Christova, T., 14 Oct 2016, In: International Journal of Molecular Sciences. 17, 10, p. 1727

  Research output: Contribution to journal › Article › peer-review

  Open Access

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  • Matrix Metalloproteinase 100%
  • Mutation 66%
  • Motion 66%
  • Hemopexin 33%
  • Collagenase 33%
  15 Citations (Scopus)

  28 Downloads (Pure)

• Importance of the linker region in matrix metalloproteinase-1 domain interactions

  Singh, W., Fields, G., Christov, C. & Karabencheva-Christova, T., 2016, In: RSC Advances. 6, 28, p. 23223-23232

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Matrix Metalloproteinase 100%
  • Peptide 25%
  • Hemopexin 18%
  • Dynamics 18%
  • Crystal Structure 12%
  16 Citations (Scopus)

  27 Downloads (Pure)
• 2014

  Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine – a Powerful Protein Kinase Inhibitor

  Karabencheva-Christova, T., Singh, W. & Christov, C., 1 Jul 2014, In: Zeitschrift fur Naturforschung A (Journal of Physical Sciences). 69, 7, p. 331-338

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Staurosporine 100%
  • Anaplastic Lymphoma Kinase 33%
  • Protein Kinase Inhibitor 33%
  • Phosphotransferase Inhibitor 33%
  1 Citation (Scopus)

  21 Downloads (Pure)