Publikationen von Aoife C. Fogarty
Alle Typen
Zeitschriftenartikel (10)
1.
Zeitschriftenartikel
238, S. 66 - 76 (2019)
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation. Computer Physics Communications 2.
Zeitschriftenartikel
121 (29), S. 7027 - 7041 (2017)
Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent. The Journal of Physical Chemistry B 3.
Zeitschriftenartikel
146 (24), 244113 (2017)
Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues. The Journal of Chemical Physics 4.
Zeitschriftenartikel
146 (4), 049901 (2017)
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 5.
Zeitschriftenartikel
138 (24), S. 7610 - 7620 (2016)
Dynamical Disorder in the DNA Hydration Shell. Journal of the American Chemical Society 6.
Zeitschriftenartikel
84 (12), S. 1902 - 1913 (2016)
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 7.
Zeitschriftenartikel
12 (8), S. 4067 - 4081 (2016)
Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions. Journal of Chemical Theory and Computation 8.
Zeitschriftenartikel
142 (19 ), 195101 (2015)
Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties. The Journal of Chemical Physics 9.
Zeitschriftenartikel
224 (12), S. 2505 - 2506 (2015)
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 10.
Zeitschriftenartikel
224 (12), S. 2289 - 2304 (2015)
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations. European Physical Journal Konferenzbeitrag (2)
11.
Konferenzbeitrag
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)
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. 12.
Konferenzbeitrag
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)