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Journal Abstract Search

1130 related items for PubMed ID: 19173328

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  • 7. Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.
    Liu H, Lu Z, Cisneros GA, Yang W.
    J Chem Phys; 2004 Jul 08; 121(2):697-706. PubMed ID: 15260596
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  • 8. A convergence study of QM/MM isomerization energies with the selected size of the QM region for peptidic systems.
    Sumowski CV, Ochsenfeld C.
    J Phys Chem A; 2009 Oct 29; 113(43):11734-41. PubMed ID: 19585981
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  • 9. Computational enzymology: insight into biological catalysts from modelling.
    van der Kamp MW, Mulholland AJ.
    Nat Prod Rep; 2008 Dec 29; 25(6):1001-14. PubMed ID: 19030602
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  • 10. Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase.
    Ishida T.
    J Chem Phys; 2008 Sep 28; 129(12):125105. PubMed ID: 19045066
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  • 13. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
    Rosta E, Klähn M, Warshel A.
    J Phys Chem B; 2006 Feb 16; 110(6):2934-41. PubMed ID: 16471904
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  • 16. 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 16; 29(8):1259-67. PubMed ID: 18161687
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  • 17. Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.
    Riccardi D, Schaefer P, Yang Y, Yu H, Ghosh N, Prat-Resina X, König P, Li G, Xu D, Guo H, Elstner M, Cui Q.
    J Phys Chem B; 2006 Apr 06; 110(13):6458-69. PubMed ID: 16570942
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  • 18. Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology.
    van der Kamp MW, Mulholland AJ.
    Biochemistry; 2013 Apr 23; 52(16):2708-28. PubMed ID: 23557014
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  • 19. The implementation of a fast and accurate QM/MM potential method in Amber.
    Walker RC, Crowley MF, Case DA.
    J Comput Chem; 2008 May 23; 29(7):1019-31. PubMed ID: 18072177
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  • 20. Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes.
    Mata RA.
    Phys Chem Chem Phys; 2010 May 21; 12(19):5041-52. PubMed ID: 20445906
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