Gao D - Search Results

1

Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation.

Gao D, Cho H, Yang W, Pan Y, Yang G, Tai HH, Zhan CG. Gao D, et al. Angew Chem Int Ed Engl. 2006 Jan 16;45(4):653-7. doi: 10.1002/anie.200503025. Angew Chem Int Ed Engl. 2006. PMID: 16355430 Free PMC article. No abstract available.

2

Computational redesign of human butyrylcholinesterase for anticocaine medication.

Pan Y, Gao D, Yang W, Cho H, Yang G, Tai HH, Zhan CG. Pan Y, et al. Among authors: gao d. Proc Natl Acad Sci U S A. 2005 Nov 15;102(46):16656-61. doi: 10.1073/pnas.0507332102. Epub 2005 Nov 7. Proc Natl Acad Sci U S A. 2005. PMID: 16275916 Free PMC article.

3

Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase.

Gao D, Zhan CG. Gao D, et al. Proteins. 2006 Jan 1;62(1):99-110. doi: 10.1002/prot.20713. Proteins. 2006. PMID: 16288482 Free PMC article.

4

Catalytic mechanism and energy barriers for butyrylcholinesterase-catalyzed hydrolysis of cocaine.

Zhan CG, Gao D. Zhan CG, et al. Among authors: gao d. Biophys J. 2005 Dec;89(6):3863-72. doi: 10.1529/biophysj.105.070276. Biophys J. 2005. PMID: 16319079 Free PMC article.

5

Modeling effects of oxyanion hole on the ester hydrolysis catalyzed by human cholinesterases.

Gao D, Zhan CG. Gao D, et al. J Phys Chem B. 2005 Dec 8;109(48):23070-6. doi: 10.1021/jp053736x. J Phys Chem B. 2005. PMID: 16854005

6

Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants.

Pan Y, Gao D, Yang W, Cho H, Zhan CG. Pan Y, et al. Among authors: gao d. J Am Chem Soc. 2007 Nov 7;129(44):13537-43. doi: 10.1021/ja073724k. Epub 2007 Oct 10. J Am Chem Soc. 2007. PMID: 17927177 Free PMC article.

7

Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers.

Pan Y, Gao D, Zhan CG. Pan Y, et al. Among authors: gao d. J Am Chem Soc. 2008 Apr 16;130(15):5140-9. doi: 10.1021/ja077972s. Epub 2008 Mar 15. J Am Chem Soc. 2008. PMID: 18341277 Free PMC article.

8

Most efficient cocaine hydrolase designed by virtual screening of transition states.

Zheng F, Yang W, Ko MC, Liu J, Cho H, Gao D, Tong M, Tai HH, Woods JH, Zhan CG. Zheng F, et al. Among authors: gao d. J Am Chem Soc. 2008 Sep 10;130(36):12148-55. doi: 10.1021/ja803646t. Epub 2008 Aug 19. J Am Chem Soc. 2008. PMID: 18710224 Free PMC article.

9

Structural and functional characterization of human microsomal prostaglandin E synthase-1 by computational modeling and site-directed mutagenesis.

Huang X, Yan W, Gao D, Tong M, Tai HH, Zhan CG. Huang X, et al. Among authors: gao d. Bioorg Med Chem. 2006 May 15;14(10):3553-62. doi: 10.1016/j.bmc.2006.01.010. Epub 2006 Jan 24. Bioorg Med Chem. 2006. PMID: 16439136

10

Free energy perturbation simulation on transition states and high-activity mutants of human butyrylcholinesterase for (-)-cocaine hydrolysis.

Yang W, Pan Y, Fang L, Gao D, Zheng F, Zhan CG. Yang W, et al. Among authors: gao d. J Phys Chem B. 2010 Aug 26;114(33):10889-96. doi: 10.1021/jp104989b. J Phys Chem B. 2010. PMID: 20677742 Free PMC article.

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