Research interests
I received a Master of Chemistry from the University of Edinburgh in 2010, and a Doctorate in Theoretical Physical Chemistry from the University of Paris (UPMC) in 2013. My thesis work was carried out under the supervision of Damien Laage at the Ecole Normale Supérieure, and looked at the perturbation of water dynamics by solutes or interfaces, and the study of enzymatic reactions in organic solvents. Since joining the Polymer Theory group of Prof. K. Kremer as a postdoc, my research activity has focussed on multiscale biomolecular simulation, with the aim of being able to access biologically relevant length and time-scales.
Curriculum Vitae
Publications
- Aoife C. Fogarty, Raffaello Potestio and Kurt Kremer, 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, 2016, DOI: 10.1002/prot.25173
- K. Kreis, R. Potestio, K. Kremer, A.C. Fogarty, Adaptive resolution simulations with self-adjusting high-resolution regions, J. Chem. Theory Comput. 2016, 12, 4067-4081, DOI: 10.1021/acs.jctc.6b00440
- E. Duboué-Dijon, A.C. Fogarty, J.T. Hynes, D. Laage, Dynamical Disorder in the DNA Hydration Shell, J. Am. Chem. Soc. 2016, 138, 7610-7620, DOI: 10.1021/jacs.6b02715
- A.C. Fogarty, R. Potestio, and K. Kremer, Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties, J. Chem. Phys., 2015, 142, 195101, DOI: 10.1063/1.4921347
- K. Kreis, A.C. Fogarty, K. Kremer, R. Potestio, Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations, Eur. Phys. J. Special Topics 2015, 224, 2289, DOI: 10.1140/epjst/e2015-02412-1
- A.C. Fogarty, E. Duboué-Dijon, D. Laage, W.H. Thompson, Origins of the non-exponential reorientation dynamics of nanoconfined water, J. Chem. Phys. 2014, 141, 18C523, DOI: 10.1063/1.4896983
- A.C. Fogarty and D. Laage, Water dynamics in protein hydration shells: the molecular origin of the dynamical perturbation, J. Phys. Chem. B, 2014, 118, 7715-7729, DOI: 10.1021/jp409805p
- E. Duboué-Dijon, A.C. Fogarty and D. Laage, Temperature dependence of hydrophobic hydration dynamics : from retardation to acceleration, J. Phys. Chem. B, 2014, 118, 1574-1583, DOI: 10.1021/jp408603n
- A.C. Fogarty, F-X. Coudert, A. Boutin and D. Laage, Reorientational dynamics of water confined in zeolites, ChemPhysChem, 2014, 15, 521-529, DOI: 10.1002/cphc.201300928
- A.C Fogarty, E. Duboué-Dijon, F. Sterpone, J.T. Hynes and D. Laage, Biomolecular hydration dynamics: a jump model perspective, Chem. Soc. Rev., 2013, 42, 5672-5683, DOI: 10.1039/c3cs60091b
- A.C. Fogarty, A.C. Jones and P.J. Camp, Extraction of lifetime distributions from fluorescence decays with application to DNA-base analogues, Phys. Chem. Chem. Phys., 2011, 13, 3819-3830, DOI: 10.1039/c0cp01779e
- K. Farah, A.C. Fogarty, M.C. Böhm and F. Müller-Plathe, Temperature dependence of coarse-grained potentials for liquid hexane, Phys. Chem. Chem. Phys., 2011, 13, 2894-2902, DOI: 10.1039/c0cp01333a