Aoife C. Fogarty
Aoife C. Fogarty
Unknown affiliation
Verified email at mpip-mainz.mpg.de
Title
Cited by
Cited by
Year
Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation
AC Fogarty, D Laage
The Journal of Physical Chemistry B 118 (28), 7715-7729, 2014
2022014
Biomolecular hydration dynamics: a jump model perspective
AC Fogarty, E Duboué-Dijon, F Sterpone, JT Hynes, D Laage
Chemical Society Reviews 42 (13), 5672-5683, 2013
1022013
Dynamical disorder in the DNA hydration shell
E Duboué-Dijon, AC Fogarty, JT Hynes, D Laage
Journal of the American Chemical Society 138 (24), 7610-7620, 2016
872016
Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties
AC Fogarty, R Potestio, K Kremer
The Journal of chemical physics 142 (19), 195101, 2015
552015
Reorientational Dynamics of Water Confined in Zeolites
AC Fogarty, FX Coudert, A Boutin, D Laage
ChemPhysChem 15 (3), 521-529, 2014
502014
Temperature dependence of coarse-grained potentials for liquid hexane
K Farah, AC Fogarty, MC Böhm, F Müller-Plathe
Physical Chemistry Chemical Physics 13 (7), 2894-2902, 2011
502011
Origins of the non-exponential reorientation dynamics of nanoconfined water
AC Fogarty, E Duboué-Dijon, D Laage, WH Thompson
The Journal of Chemical Physics 141 (18), 18C523, 2014
462014
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K Kreis, AC Fogarty, K Kremer, R Potestio
The European Physical Journal Special Topics 224 (12), 2289-2304, 2015
422015
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K Kreis, AC Fogarty, K Kremer, R Potestio
Eur. Phys. J. Special Topics 224, 2289-2304, 2015
422015
Temperature dependence of hydrophobic hydration dynamics: From retardation to acceleration
E Duboué-Dijon, AC Fogarty, D Laage
The Journal of Physical Chemistry B 118 (6), 1574-1583, 2014
422014
A multi‐resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand‐binding site
AC Fogarty, R Potestio, K Kremer
Proteins: Structure, Function, and Bioinformatics 84 (12), 1902-1913, 2016
302016
Adaptive resolution simulations with self-adjusting high-resolution regions
K Kreis, R Potestio, K Kremer, AC Fogarty
Journal of Chemical Theory and Computation 12 (8), 4067-4081, 2016
282016
Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues
R Fiorentini, K Kremer, R Potestio, AC Fogarty
The Journal of Chemical Physics 146 (24), 244113, 2017
262017
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
HV Guzman, N Tretyakov, H Kobayashi, AC Fogarty, K Kreis, J Krajniak, ...
Computer Physics Communications 238, 66-76, 2019
192019
Extraction of lifetime distributions from fluorescence decays with application to DNA-base analogues
AC Fogarty, AC Jones, PJ Camp
Physical Chemistry Chemical Physics 13 (9), 3819-3830, 2011
182011
Coupled valence-bond state molecular dynamics description of an enzyme-catalyzed reaction in a non-aqueous organic solvent
E Duboue-Dijon, E Pluhařová, D Domin, K Sen, AC Fogarty, N Chéron, ...
The Journal of Physical Chemistry B 121 (29), 7027-7041, 2017
102017
Scalable and fast concurrent multiscale molecular simulation with predictive parallelization scheme
HV Guzman, C Junghans, K Kreis, A Fogarty, K Kremer, T Stuehn
Bulletin of the American Physical Society 62, 2017
2017
Reply to comments by R. Klein on Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K Kreis, AC Fogarty, K Kremer, R Potestio
The European Physical Journal Special Topics 224 (12), 2505-2506, 2015
2015
DNA hydration dynamics: Detailed mapping and dynamics in the minor groove
E Duboue-Dijon, A Fogarty, J Hynes, D Laage
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015
2015
B. 51 Role of Hydration Shell in the Transesterification Reaction Catalyzed by Subtilisin Carlsberg in Hexane
K Sen, D Domin, E Duboué-Dijon, A Fogarty, D Laage
Bienvenue à Paris pour le 14e des Rencontres des, 176, 2015
2015
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