Journal of Chemical Theory and Computation, 1549-9618

Tidskrift

Fler filtreringsmöjligheter
  1. 2019
  2. Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations

    Wang, M., Mei, Y. & Ulf Ryde, 2019, I : Journal of Chemical Theory and Computation. 15, 4, s. 2659-2671

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. Temperature Dependence of Intrinsically Disordered Proteins in Simulations: What are We Missing?

    S. Jephthah, Staby, L., Kragelund, B. B. & M. Skepö, 2019, I : Journal of Chemical Theory and Computation. 15, 4, s. 2672-2683 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  4. 2018
  5. Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations

    Wang, M., Mei, Y. & Ulf Ryde, 2018 okt 26, I : Journal of Chemical Theory and Computation. 14, s. 6613 6622 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  6. Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations

    Ulf Ryde, Olsson, M. & Steinmann, C., 2018 maj 17, I : Journal of Chemical Theory and Computation. 14, s. 3228 3237 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  7. 2017
  8. How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging

    Ulf Ryde, 2017 nov 14, I : Journal of Chemical Theory and Computation. 13, 11, s. 5745-5752 8 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  9. Relativistic Polarizable Embedding

    Erik Donovan Hedegård, Bast, R., Kongsted, J., Olsen, J. M. H. & Jensen, H. J. A., 2017 jun 13, I : Journal of Chemical Theory and Computation. 13, 6, s. 2870-2880 11 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies

    Olsson, M. A. & Ulf Ryde, 2017 maj 9, I : Journal of Chemical Theory and Computation. 13, 5, s. 2245-2253 9 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  11. Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dots

    Bokareva, O. S., Shibl, M. F., Al-Marri, M. J., T. Pullerits & Kühn, O., 2017, I : Journal of Chemical Theory and Computation. 13, 1, s. 110-116 7 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  12. 2016
  13. Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?

    Fouda, A. & Ulf Ryde, 2016 nov 8, I : Journal of Chemical Theory and Computation. 12, 11, s. 5667-5679 13 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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