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La ricerca find articoli where soggetti phrase all words 'quantum mechanical/molecular mechanical' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 11 riferimenti
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    1. Nicoll, RM; Hindle, SA; MacKenzie, G; Hillier, IH; Burton, NA
      Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase

      THEORETICAL CHEMISTRY ACCOUNTS
    2. Topf, M; Varnai, P; Richards, WG
      Quantum mechanical/molecular mechanical study of three stationary points along the deacylation step of the catalytic mechanism of elastase

      THEORETICAL CHEMISTRY ACCOUNTS
    3. Takahashi, H; Hori, T; Hashimoto, H; Nitta, T
      A hybrid QM/MM method employing real space grids for QM water in the TIP4Pwater solvents

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    4. Improta, R; di Matteo, A; Barone, V
      Effective modeling of intrinsic and environmental effects on the structureand electron plaramagnetic resonance parameters of nitroxides by an integrated quantum mechanical/molecular mechanics/polarizable continuum model approach

      THEORETICAL CHEMISTRY ACCOUNTS
    5. Gao, JL
      Perspective on "Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme" - Warshel A, Levitt M (1976) J Mol Biol 103 : 227-249

      THEORETICAL CHEMISTRY ACCOUNTS
    6. Hong, GY; Strajbl, M; Wesolowski, TA; Warshel, A
      Constraining the electron densities in DFT method as an effective way for ab initio studies of metal-catalyzed reactions

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    7. Cummins, PL; Gready, JE
      Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    8. CUMMINS PL; GREADY JE
      MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION STUDY OF HYDRIDE-ION TRANSFER STEP IN DIHYDROFOLATE-REDUCTASE USING COMBINED QUANTUM AND MOLECULAR MECHANICAL MODEL

      Journal of computational chemistry
    9. GAO JL; BYUN K
      SOLVENT EFFECTS ON THE N-]PI TRANSITION OF PYRIMIDINE IN AQUEOUS-SOLUTION

      Theoretical chemistry accounts
    10. RYDE U; HEMMINGSEN L
      THE ACTIVE-SITE METAL COORDINATION GEOMETRY OF CADMIUM-SUBSTITUTED ALCOHOL-DEHYDROGENASE - A THEORETICAL INTERPRETATION OF PERTURBED-ANGULAR-CORRELATION OF GAMMA-RAY MEASUREMENTS

      JBIC. Journal of biological inorganic chemistry
    11. MAKOVSKAYA V; DEAN JR; TOMLINSON WR; COMBER M
      OCTANOL-WATER PARTITION-COEFFICIENTS OF SUBSTITUTED PHENOLS AND THEIRCORRELATION WITH MOLECULAR DESCRIPTORS

      Analytica chimica acta


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 30/05/20 alle ore 21:47:00