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Journal Abstract Search

147 related items for PubMed ID: 19780520

  • 1. Challenges in pKa predictions for proteins: the case of Asp213 in human proteinase 3.
    Hajjar E, Dejaegere A, Reuter N.
    J Phys Chem A; 2009 Oct 29; 113(43):11783-92. PubMed ID: 19780520
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  • 2. Computational prediction of the binding site of proteinase 3 to the plasma membrane.
    Hajjar E, Mihajlovic M, Witko-Sarsat V, Lazaridis T, Reuter N.
    Proteins; 2008 Jun 29; 71(4):1655-69. PubMed ID: 18076025
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  • 3. Computational study of IAG-nucleoside hydrolase: determination of the preferred ground state conformation and the role of active site residues.
    Mazumder-Shivakumar D, Bruice TC.
    Biochemistry; 2005 May 31; 44(21):7805-17. PubMed ID: 15909995
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  • 4. Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.
    Simonson T, Carlsson J, Case DA.
    J Am Chem Soc; 2004 Apr 07; 126(13):4167-80. PubMed ID: 15053606
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  • 6. Methyltetrahydrofolate:corrinoid/iron-sulfur protein methyltransferase (MeTr): protonation state of the ligand and active-site residues.
    Alonso H, Cummins PL, Gready JE.
    J Phys Chem B; 2009 Nov 05; 113(44):14787-96. PubMed ID: 19827815
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  • 8. Structure, dynamics and electrostatics of the active site of glutaredoxin 3 from Escherichia coli: comparison with functionally related proteins.
    Foloppe N, Sagemark J, Nordstrand K, Berndt KD, Nilsson L.
    J Mol Biol; 2001 Jul 06; 310(2):449-70. PubMed ID: 11428900
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  • 10. Molecular dynamics simulations of peptides and proteins with a continuum electrostatic model based on screened Coulomb potentials.
    Hassan SA, Mehler EL, Zhang D, Weinstein H.
    Proteins; 2003 Apr 01; 51(1):109-25. PubMed ID: 12596268
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  • 11. pH dependence of binding reactions from free energy simulations and macroscopic continuum electrostatic calculations: application to 2'GMP/3'GMP binding to ribonuclease T1 and implications for catalysis.
    MacKerell AD, Sommer MS, Karplus M.
    J Mol Biol; 1995 Apr 07; 247(4):774-807. PubMed ID: 7723031
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  • 17. Fast empirical pKa prediction by Ewald summation.
    Krieger E, Nielsen JE, Spronk CA, Vriend G.
    J Mol Graph Model; 2006 Dec 07; 25(4):481-6. PubMed ID: 16644253
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  • 19. Structural dynamics of precursor and product of the RNA enzyme from the hepatitis delta virus as revealed by molecular dynamics simulations.
    Krasovska MV, Sefcikova J, Spacková N, Sponer J, Walter NG.
    J Mol Biol; 2005 Aug 26; 351(4):731-48. PubMed ID: 16045932
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  • 20. Toward accurate prediction of pKa values for internal protein residues: the importance of conformational relaxation and desolvation energy.
    Wallace JA, Wang Y, Shi C, Pastoor KJ, Nguyen BL, Xia K, Shen JK.
    Proteins; 2011 Dec 26; 79(12):3364-73. PubMed ID: 21748801
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