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Journal Article (9)

  1. 1.
    Journal Article
    Guzman, H. V.; Tretyakov, N.; Kobayashi, H.; Fogarty, A. C.; Kreis, K.; Krajniak, J.; Junghans, C.; Kremer, K.; Stühn, T.: ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation. Computer Physics Communications 238, pp. 66 - 76 (2019)
  2. 2.
    Journal Article
    Duboue-Dijon, E.; Pluharova, E.; Domin, D.; Sen, K.; Fogarty, A. C.; Cheron, N.; Laage, D.: Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent. The Journal of Physical Chemistry B 121 (29), pp. 7027 - 7041 (2017)
  3. 3.
    Journal Article
    Fiorentini, R.; Kremer, K.; Potestio, R.; Fogarty, A. C.: Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues. The Journal of Chemical Physics 146 (24), 244113 (2017)
  4. 4.
    Journal Article
    Duboue-Dijon, E.; Fogarty, A. C.; Hynes, J. T.; Laage, D.: Dynamical Disorder in the DNA Hydration Shell. Journal of the American Chemical Society 138 (24), pp. 7610 - 7620 (2016)
  5. 5.
    Journal Article
    Fogarty, A. C.; Potestio, R.; Kremer, K.: A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site. Proteins: Structure, Function, and Bioinformatics 84 (12), pp. 1902 - 1913 (2016)
  6. 6.
    Journal Article
    Kreis, K.; Potestio, R.; Kremer, K.; Fogarty, A. C.: Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions. Journal of Chemical Theory and Computation 12 (8), pp. 4067 - 4081 (2016)
  7. 7.
    Journal Article
    Fogarty, A. C.; Potestio, R.; Kremer, K.: Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties. The Journal of Chemical Physics 142 (19 ), 195101 (2015)
  8. 8.
    Journal Article
    Kreis, K.; Fogarty, A. C.; Kremer, K.; Potestio, R.: Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations. European Physical Journal 224 (12), pp. 2289 - 2304 (2015)
  9. 9.
    Journal Article
    Kreis, K.; Fogarty, A. C.; Kremer, K.; Potestio, R.: Reply to comments by R. Klein on Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations. European Physical Journal 224 (12), pp. 2505 - 2506 (2015)
 
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