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

  14. Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model

    Öhrn, A., Hermida-Ramon, J. M. & Gunnar Karlström, 2016 maj 10, I : Journal of Chemical Theory and Computation. 12, 5, s. 2298-2311 14 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  15. Optimal Displacement Parameters in Monte Carlo Simulations

    Hebbeker, P., Linse, P. & Schneider, S., 2016 apr 12, I : Journal of Chemical Theory and Computation. 12, 4, s. 1459-1465 7 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

    Vancoillie, S., Per-Åke Malmqvist & Valera Veryazov, 2016, I : Journal of Chemical Theory and Computation. 12, 4, s. 1647–1655

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  17. 2015
  18. Molecular Dynamics Simulations and Neutron Reflectivity as an Effective Approach To Characterize Biological Membranes and Related Macromolecular Assemblies

    Darre, L., Iglesias-Fernandez, J., Kohlmeyer, A., Hanna Wacklin & Domene, C., 2015, I : Journal of Chemical Theory and Computation. 11, 10, s. 4875-4884

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  19. Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment

    Henriques, J., Cragnell, C. & Marie Skepö, 2015, I : Journal of Chemical Theory and Computation. 11, 7, s. 3420-3431

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  20. 2014
  21. Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability

    Genheden, S., Mikael Akke & Ulf Ryde, 2014, I : Journal of Chemical Theory and Computation. 10, 1, s. 432-438

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. Robust Estimation of Diffusion-Optimized Ensembles for Enhanced Sampling

    Tian, P., Jonsson, S., Ferkinghoff-Borg, J., Krivov, S. V., Lindorff-Larsen, K., Anders Irbäck & Boomsma, W., 2014, I : Journal of Chemical Theory and Computation. 10, 2, s. 543-553

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  23. 2013
  24. Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations

    Hu, L., Pär Söderhjelm & Ulf Ryde, 2013, I : Journal of Chemical Theory and Computation. 9, s. 640-649

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  25. Analysis of Protein Dynamics Simulations by a Stochastic Point Process Approach

    Bertil Halle & Filip Persson, 2013, I : Journal of Chemical Theory and Computation. 9, 6, s. 2838-2848

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  26. Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations

    Boström, J., Aquilante, F., Pedersen, T. B. & Lindh, R., 2013, I : Journal of Chemical Theory and Computation. 9, 1, s. 204-212

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  27. Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins

    Sumner, S., Pär Söderhjelm & Ulf Ryde, 2013, I : Journal of Chemical Theory and Computation. 9, 9, s. 4205-4214

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  28. Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction

    Li, J., Mata, R. A. & Ulf Ryde, 2013, I : Journal of Chemical Theory and Computation. 9, 3, s. 1799-1807

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  29. Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins

    Van Severen, M-C., Ulf Ryde, Parisel, O. & Piquernal, J-P., 2013, I : Journal of Chemical Theory and Computation. 9, 5, s. 2416-2424

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Föregående 1 2 3 Nästa