Huang M - Search Results

1

Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs?

An X, Lu S, Song K, Shen Q, Huang M, Yao X, Liu H, Zhang J. An X, et al. Among authors: huang m. J Chem Inf Model. 2019 Jan 28;59(1):597-604. doi: 10.1021/acs.jcim.8b00735. Epub 2018 Dec 20. J Chem Inf Model. 2019. PMID: 30525607

2

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

McClory J, Timson DJ, Singh W, Zhang J, Huang M. McClory J, et al. Among authors: huang m. J Phys Chem B. 2017 Dec 14;121(49):11062-11071. doi: 10.1021/acs.jpcb.7b08770. Epub 2017 Nov 30. J Phys Chem B. 2017. PMID: 29155589

3

Water-mediated network in the resistance mechanism of fosfomycin.

McClory J , Lin JT , Timson DJ , Zhang J , Huang M . McClory J , et al. Among authors: huang m. Phys Chem Chem Phys. 2018 Aug 22;20(33):21660-21667. doi: 10.1039/c8cp02860e. Phys Chem Chem Phys. 2018. PMID: 30101239 Free article.

4

Catalytic mechanism of mevalonate kinase revisited, a QM/MM study.

McClory J , Lin JT , Timson DJ , Zhang J , Huang M . McClory J , et al. Among authors: huang m. Org Biomol Chem. 2019 Feb 27;17(9):2423-2431. doi: 10.1039/c8ob03197e. Org Biomol Chem. 2019. PMID: 30735219

5

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 MT, Wu Q. Xu J, et al. Among authors: huang m. J Am Chem Soc. 2019 May 15;141(19):7934-7945. doi: 10.1021/jacs.9b02709. Epub 2019 May 2. J Am Chem Soc. 2019. PMID: 31023008

6

The phosphorylation mechanism of mevalonate diphosphate decarboxylase: a QM/MM study.

McClory J, Hui C, Zhang J, Huang M. McClory J, et al. Among authors: huang m. Org Biomol Chem. 2020 Jan 22;18(3):518-529. doi: 10.1039/c9ob02254f. Org Biomol Chem. 2020. PMID: 31854421

7

ALDELE: All-Purpose Deep Learning Toolkits for Predicting the Biocatalytic Activities of Enzymes.

Wang X, Quinn D, Moody TS, Huang M. Wang X, et al. Among authors: huang m. J Chem Inf Model. 2024 Apr 22;64(8):3123-3139. doi: 10.1021/acs.jcim.4c00058. Epub 2024 Apr 4. J Chem Inf Model. 2024. PMID: 38573056 Free PMC article.

8

Computational identification of self-inhibitory peptides from envelope proteins.

Xu Y, Rahman NA, Othman R, Hu P, Huang M. Xu Y, et al. Among authors: huang m. Proteins. 2012 Aug;80(9):2154-68. doi: 10.1002/prot.24105. Epub 2012 Jun 7. Proteins. 2012. PMID: 22544824

9

Regio- and stereoselectivity in the CYP450_BM3-catalyzed hydroxylation of complex terpenoids: a QM/MM study.

Hui C, Singh W, Quinn D, Li C, Moody TS, Huang M. Hui C, et al. Among authors: huang m. Phys Chem Chem Phys. 2020 Oct 7;22(38):21696-21706. doi: 10.1039/d0cp03083j. Phys Chem Chem Phys. 2020. PMID: 32969450

10

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. Singh W, et al. Among authors: huang m. Inorg Chem. 2021 Jul 19;60(14):10199-10214. doi: 10.1021/acs.inorgchem.1c00468. Epub 2021 Jul 2. Inorg Chem. 2021. PMID: 34213893

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