Publikationen von Aoife C. Fogarty

Zeitschriftenartikel (10)

1.
Zeitschriftenartikel
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, S. 66 - 76 (2019)
2.
Zeitschriftenartikel
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), S. 7027 - 7041 (2017)
3.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Fogarty, A. C.; Potestio, R.; Kremer, K.: Erratum: “Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties” [J. Chem. Phys. 142, 195101 (2015)]. The Journal of Chemical Physics 146 (4), 049901 (2017)
5.
Zeitschriftenartikel
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), S. 7610 - 7620 (2016)
6.
Zeitschriftenartikel
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), S. 1902 - 1913 (2016)
7.
Zeitschriftenartikel
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), S. 4067 - 4081 (2016)
8.
Zeitschriftenartikel
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)
9.
Zeitschriftenartikel
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), S. 2505 - 2506 (2015)
10.
Zeitschriftenartikel
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), S. 2289 - 2304 (2015)

Konferenzbeitrag (2)

11.
Konferenzbeitrag
Fogarty, A. C.; Fiorentini, R.; Kremer, K.; Potestio, R.: Insights into Molecular Recognition: Multi-Resolution Simulations of Proteins and their Hydration Shells to Capture both Global Fluctuations and Chemical Detail. In: NIC Series, Bd. 49, S. 127 - 135 (Hg. Binder, K.; Müller, M.; Trautmann, A.). NIC Symposium, Jülich, 22. Februar 2018 - 23. Februar 2018. John von Neumann Institute for Computing (NIC), Jülich (2018)
12.
Konferenzbeitrag
Potestio, R.; Fogarty, A.; Peter, C.; Kremer, K.: Adaptive Resolution Simulation. In: Computational Trends in Solvation and Transport in Liquids - Lecture Notes, S. 353 - 381 (Hg. Sutmann, G.; Grotendorst, J.; Gompper, G.; Marx, D.). CECAM school, 23-27 March 2015, Jülich, Germany, Jülich, 23. März 2015 - 27. März 2015. Forschungszentrum Jülich GmbH, Jülich (2015)
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