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388 related items for PubMed ID: 21650197

  • 1. Polarizable water networks in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with D-mannose 6-phosphate surrogates.
    Gresh N, de Courcy B, Piquemal JP, Foret J, Courtiol-Legourd S, Salmon L.
    J Phys Chem B; 2011 Jun 30; 115(25):8304-16. PubMed ID: 21650197
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  • 2. Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics.
    Roux C, Gresh N, Perera LE, Piquemal JP, Salmon L.
    J Comput Chem; 2007 Apr 15; 28(5):938-57. PubMed ID: 17253648
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  • 3. The reaction mechanism of type I phosphomannose isomerases: new information from inhibition and polarizable molecular mechanics studies.
    Roux C, Bhatt F, Foret J, de Courcy B, Gresh N, Piquemal JP, Jeffery CJ, Salmon L.
    Proteins; 2011 Jan 15; 79(1):203-20. PubMed ID: 21058398
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  • 4. Synthesis and evaluation of non-hydrolyzable D-mannose 6-phosphate surrogates reveal 6-deoxy-6-dicarboxymethyl-D-mannose as a new strong inhibitor of phosphomannose isomerases.
    Foret J, de Courcy B, Gresh N, Piquemal JP, Salmon L.
    Bioorg Med Chem; 2009 Oct 15; 17(20):7100-7. PubMed ID: 19783448
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  • 5. Inhibition of type I and type II phosphomannose isomerases by the reaction intermediate analogue 5-phospho-D-arabinonohydroxamic acid supports a catalytic role for the metal cofactor.
    Roux C, Lee JH, Jeffery CJ, Salmon L.
    Biochemistry; 2004 Mar 16; 43(10):2926-34. PubMed ID: 15005628
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  • 7. Computational study of human phosphomannose isomerase: Insights from homology modeling and molecular dynamics simulation of enzyme bound substrate.
    Xiao J, Guo Z, Guo Y, Chu F, Sun P.
    J Mol Graph Model; 2006 Nov 16; 25(3):289-95. PubMed ID: 16488169
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  • 9. Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.
    Gresh N, Perahia D, de Courcy B, Foret J, Roux C, El-Khoury L, Piquemal JP, Salmon L.
    J Comput Chem; 2016 Dec 15; 37(32):2770-2782. PubMed ID: 27699809
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  • 11. Mono- and bivalent ligands bearing mannose 6-phosphate (M6P) surrogates: targeting the M6P/insulin-like growth factor II receptor.
    Berkowitz DB, Maiti G, Charette BD, Dreis CD, MacDonald RG.
    Org Lett; 2004 Dec 23; 6(26):4921-4. PubMed ID: 15606100
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  • 12. Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: bimetallic binding site and structured waters.
    Gresh N, El Hage K, Perahia D, Piquemal JP, Berthomieu C, Berthomieu D.
    J Comput Chem; 2014 Nov 05; 35(29):2096-106. PubMed ID: 25212748
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  • 13. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.
    Gresh N, Piquemal JP, Krauss M.
    J Comput Chem; 2005 Aug 05; 26(11):1113-30. PubMed ID: 15934064
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  • 14. Synthesis and evaluation of malonate-based inhibitors of phosphosugar-metabolizing enzymes: class II fructose-1,6-bis-phosphate aldolases, type I phosphomannose isomerase, and phosphoglucose isomerase.
    Desvergnes S, Courtiol-Legourd S, Daher R, Dabrowski M, Salmon L, Therisod M.
    Bioorg Med Chem; 2012 Feb 15; 20(4):1511-20. PubMed ID: 22269276
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  • 15. Binding of D- and L-captopril inhibitors to metallo-beta-lactamase studied by polarizable molecular mechanics and quantum mechanics.
    Antony J, Gresh N, Olsen L, Hemmingsen L, Schofield CJ, Bauer R.
    J Comput Chem; 2002 Oct 15; 23(13):1281-96. PubMed ID: 12210153
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  • 16. Identification of Cys-150 in the active site of phosphomannose isomerase from Candida albicans.
    Coulin F, Magnenat E, Proudfoot AE, Payton MA, Scully P, Wells TN.
    Biochemistry; 1993 Dec 28; 32(51):14139-44. PubMed ID: 8260497
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  • 17. Cloning and heterologous expression of the Candida albicans gene PMI 1 encoding phosphomannose isomerase.
    Smith DJ, Proudfoot AE, Detiani M, Wells TN, Payton MA.
    Yeast; 1995 Apr 15; 11(4):301-10. PubMed ID: 7785330
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  • 20. Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-beta-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry.
    Antony J, Piquemal JP, Gresh N.
    J Comput Chem; 2005 Aug 15; 26(11):1131-47. PubMed ID: 15937993
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