Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation von Fogarty, Aoife C, Laage, Damien

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Dynamical Disorder in the DNA Hydration Shell von Duboué-Dijon, Elise, Fogarty, Aoife C, Hynes, James T, Laage, Damien

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Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties von Fogarty, Aoife C, Potestio, Raffaello, Kremer, Kurt

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Origins of the non-exponential reorientation dynamics of nanoconfined water von Fogarty, Aoife C, Duboué-Dijon, Elise, Laage, Damien, Thompson, Ward H

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Reorientational Dynamics of Water Confined in Zeolites von Fogarty, Aoife C., Coudert, François-Xavier, Boutin, Anne, Laage, Damien

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A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site von Fogarty, Aoife C., Potestio, Raffaello, Kremer, Kurt

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Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues von Fiorentini, Raffaele, Kremer, Kurt, Potestio, Raffaello, Fogarty, Aoife C.

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Biomolecular hydration dynamics: a jump model perspective von Fogarty, Aoife C, Dubou-Dijon, Elise, Sterpone, Fabio, Hynes, James T, Laage, Damien

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Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions von Kreis, Karsten, Potestio, Raffaello, Kremer, Kurt, Fogarty, Aoife C

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Temperature Dependence of Hydrophobic Hydration Dynamics: From Retardation to Acceleration von Duboué-Dijon, Elise, Fogarty, Aoife C, Laage, Damien

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Erratum: “Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties” [J. Chem. Phys. 142, 195101 (2015)] von Fogarty, Aoife C., Potestio, Raffaello, Kremer, Kurt

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Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent von Duboué-Dijon, Elise, Pluhařová, Eva, Domin, Dominik, Sen, Kakali, Fogarty, Aoife C, Chéron, Nicolas, Laage, Damien

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Extraction of lifetime distributions from fluorescence decays with application to DNA-base analogues von Fogarty, Aoife C, Jones, Anita C, Camp, Philip J

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ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation von Guzman, Horacio V., Tretyakov, Nikita, Kobayashi, Hideki, Fogarty, Aoife C., Kreis, Karsten, Krajniak, Jakub, Junghans, Christoph, Kremer, Kurt, Stuehn, Torsten

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A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site: A Multi-Resolution Enzyme Model von Fogarty, Aoife C., Potestio, Raffaello, Kremer, Kurt

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ChemInform Abstract: Biomolecular Hydration Dynamics: A Jump Model Perspective von Fogarty, Aoife C., Duboue-Dijon, Elise, Sterpone, Fabio, Hynes, James T., Laage, Damien

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A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site von Fogarty, Aoife C, Potestio, Raffaello, Kremer, Kurt

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ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation von Guzman, Horacio V, Tretyakov, Nikita, Kobayashi, Hideki, Fogarty, Aoife C, Kreis, Karsten, Krajniak, Jakub, Junghans, Christoph, Kremer, Kurt, Stuehn, Torsten

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Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations von Kreis, Karsten, Fogarty, Aoife C, Kremer, Kurt, Potestio, Raffaello

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Beyond Shielding: The Roles of Glycans in the SARS-CoV‑2 Spike Protein von Casalino, Lorenzo, Gaieb, Zied, Goldsmith, Jory A, Hjorth, Christy K, Dommer, Abigail C, Harbison, Aoife M, Fogarty, Carl A, Barros, Emilia P, Taylor, Bryn C, McLellan, Jason S, Fadda, Elisa, Amaro, Rommie E

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