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Journal Abstract Search

379 related items for PubMed ID: 15965971

  • 1. Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.
    Freindorf M, Shao Y, Furlani TR, Kong J.
    J Comput Chem; 2005 Sep; 26(12):1270-8. PubMed ID: 15965971
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  • 5. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H, Lu Z, Parks JM, Burger SK, Yang W.
    J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486
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  • 6. Simulations of liquid ammonia based on the combined quantum mechanical/molecular mechanical (QM/MM) approach.
    Tongraar A, Kerdcharoen T, Hannongbua S.
    J Phys Chem A; 2006 Apr 13; 110(14):4924-9. PubMed ID: 16599463
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  • 8. Ab initio and QM/MM study of electron addition on the disulfide bond in thioredoxin.
    Rickard GA, Bergès J, Houèe-Levin C, Rauk A.
    J Phys Chem B; 2008 May 08; 112(18):5774-87. PubMed ID: 18447348
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  • 9. Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach.
    He X, Wang B, Merz KM.
    J Phys Chem B; 2009 Jul 30; 113(30):10380-8. PubMed ID: 19575540
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  • 10. Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes.
    Altun A, Thiel W.
    J Phys Chem B; 2005 Jan 27; 109(3):1268-80. PubMed ID: 16851091
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  • 18. Classical polarization in hybrid QM/MM methods.
    Illingworth CJ, Gooding SR, Winn PJ, Jones GA, Ferenczy GG, Reynolds CA.
    J Phys Chem A; 2006 May 25; 110(20):6487-97. PubMed ID: 16706406
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  • 19. Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations.
    Xiong Y, Lu HT, Zhan CG.
    J Comput Chem; 2008 Jun 25; 29(8):1259-67. PubMed ID: 18161687
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  • 20. QM/MM study of the monomeric red fluorescent protein DsRed.M1.
    Sanchez-Garcia E, Doerr M, Hsiao YW, Thiel W.
    J Phys Chem B; 2009 Dec 31; 113(52):16622-31. PubMed ID: 19994834
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