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Treffer 1 - 20 von 21 für Suche '"quantum mechanics/molecular mechanics"', Suchdauer: 3,66s Treffer weiter einschränken
  1. 1
    Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach
    von Pagliai, Marco
    Veröffentlicht in: Journal of computational chemistry (2017)
    Schlagworte: “...misc quantum-mechanics/molecular mechanics...”

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  2. 2
    Rapid QM/MM approach for biomolecular systems under periodic boundary conditions Combination of the density-functional tight-binding theory and particle mesh Ewald method
    Schlagworte: “...misc quantum mechanical/molecular mechanical treatment...”

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  3. 3
    MetREx a protein design approach for the exploration of sequence-reactivity relationships in metalloenzymes
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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  4. 4
    Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies of F. tularensis enoyl-ACP reductase (FabI)
    von Su, Pin-Chih
    Veröffentlicht in: Journal of computational chemistry (2015)
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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  5. 5
    A potential with low point charges for pure siliceous zeolites
    von Sahoo, Sudhir K
    Veröffentlicht in: Journal of computational chemistry (2015)
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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  6. 6
    Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model
    von Genheden, Samuel
    Veröffentlicht in: Journal of computational chemistry (2015)
    Schlagworte: “...misc quantum-mechanical/molecular mechanics...”

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  7. 7
    The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
    von Mones, Letif
    Veröffentlicht in: Journal of computational chemistry (2015)
    Schlagworte: “...misc adaptive quantum-mechanics/molecular-mechanics...”

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  8. 8
    Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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  9. 9
    New QM/MM implementation of the DFTB3 method in the gromacs package
    von Kubař, Tomáš
    Veröffentlicht in: Journal of computational chemistry (2015)
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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  10. 10
    Nucleic acid reactivity challenges for next-generation semiempirical quantum models
    von Huang, Ming
    Veröffentlicht in: Journal of computational chemistry (2015)
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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  11. 11
    Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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  12. 12
    Solvents effects on the mechanism of cellulose hydrolysis A QM/MM study
    Schlagworte: “...misc combined quantum mechanics molecular mechanics method...”

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  13. 13
    QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)
    von Viciano, Ignacio
    Veröffentlicht in: Journal of computational chemistry (2015)
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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  14. 14
    A new QM/MM method oriented to the study of ionic liquids
    von Sánchez, M Luz
    Veröffentlicht in: Journal of computational chemistry (2015)
    Schlagworte: “...misc quantum mechanic/molecular mechanic...”

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  15. 15
    Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges
    von Carnimeo, Ivan
    Veröffentlicht in: Journal of computational chemistry (2015)
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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  16. 16
    Reaction mechanism of Ru(II) piano-stool complexes umbrella sampling QM/MM MD study
    von Futera, Zdeněk
    Veröffentlicht in: Journal of computational chemistry (2014)
    Schlagworte: “...misc quantum mechanics-molecular mechanics...”

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  17. 17
    A multilayered representation, quantum mechanical and molecular mechanics study of the CH3 F + OH(-) reaction in water
    von Chen, Jie
    Veröffentlicht in: Journal of computational chemistry (2014)
    Schlagworte: “...misc quantum mechanical/molecular mechanics...”

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  18. 18
    The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties
    von Riahi, Saleh
    Veröffentlicht in: Journal of computational chemistry (2014)
    Schlagworte: “...misc quantum mechanical/molecular mechanical...”

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  19. 19
    Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM on-the-fly partial charge transfer between QM and MM subsystems
    von Pezeshki, Soroosh
    Veröffentlicht in: Journal of computational chemistry (2014)
    Schlagworte: “...misc combined quantum mechanical/molecular mechanical...”

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  20. 20
    Convergence in the QM-only and QM/MM modeling of enzymatic reactions A case study for acetylene hydratase
    von Liao, Rong-Zhen
    Veröffentlicht in: Journal of computational chemistry (2013)
    Schlagworte: “...misc quantum mechanics/molecular mechanics...”

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