| On the Mechanism of Gold/NHC Compounds Binding to DNA G‐Quadruplexes: Combined Metadynamics and Biophysical Methods D Wragg, A De Almeida, R Bonsignore, FE Kühn, S Leoni, A Casini Angewandte Chemie 130 (44), 14732-14736, 2018 | 64 | 2018 |
| The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods A De Almeida, AF Mósca, D Wragg, M Wenzel, P Kavanagh, G Barone, ... Chemical communications 53 (27), 3830-3833, 2017 | 63 | 2017 |
| Bioconjugate Supramolecular Pd2+ Metallacages Penetrate the Blood Brain Barrier In Vitro and In Vivo B Woods, RDM Silva, C Schmidt, D Wragg, M Cavaco, V Neves, ... Bioconjugate Chemistry 32 (7), 1399-1408, 2021 | 34 | 2021 |
| Molecular basis of aquaporin-7 permeability regulation by pH AF Mósca, A De Almeida, D Wragg, AP Martins, F Sabir, S Leoni, ... Cells 7 (11), 207, 2018 | 34 | 2018 |
| Aquaporin-driven hydrogen peroxide transport: a case of molecular mimicry? D Wragg, S Leoni, A Casini RSC Chemical Biology 1 (5), 390-394, 2020 | 24 | 2020 |
| Templated chromophore assembly on peptide scaffolds: a structural evolution L Rocard, D Wragg, SA Jobbins, L Luciani, J Wouters, S Leoni, D Bonifazi Chemistry–A European Journal 24 (60), 16136-16148, 2018 | 18 | 2018 |
| Unveiling the mechanisms of aquaglyceroporin‐3 water and glycerol permeation by metadynamics D Wragg, A de Almeida, A Casini, S Leoni Chemistry–A European Journal 25 (37), 8713-8718, 2019 | 17 | 2019 |
| Aquaglyceroporin modulators as emergent pharmacological molecules for human diseases C Pimpão, D Wragg, IV da Silva, A Casini, G Soveral Frontiers in Molecular Biosciences 9, 845237, 2022 | 14 | 2022 |
| “Dynamical Docking” of Cyclic Dinuclear Au (I) Bis-N-heterocyclic Complexes Facilitates Their Binding to G-Quadruplexes C Kaußler, D Wragg, C Schmidt, G Moreno-Alcántar, C Jandl, J Stephan, ... Inorganic Chemistry 61 (50), 20405-20423, 2022 | 6 | 2022 |
| Mechanisms of irreversible aquaporin-10 inhibition by organogold compounds studied by combined biophysical methods and atomistic simulations C Pimpão, D Wragg, R Bonsignore, B Aikman, PA Pedersen, S Leoni, ... Metallomics 13 (9), mfab053, 2021 | 5 | 2021 |
| Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study GA Siddiqui, JA Stebani, D Wragg, PS Koutsourelakis, A Casini, ... Chemistry–A European Journal 29 (62), e202302375, 2023 | 2 | 2023 |
| On the mechanism of gold NHC compounds binding to DNA G-quadruplexes elucidated by combined metadynamics and biophysical methods D Wragg, A de Almeida, R Bonsignore, FE Kühn, S Leoni, A Casini Angew. Chem. Int. Ed., https://doi. org/10.1002/anie 201805727, 0 | 1 | |
| A golden touch in the design of multifunctional porphyrin metallacages: Host-guest chemistry for drug-target interactions. T Rodríguez-Prieto, D Wragg, N Heiduk, M Park, N Strittmatter, RA Fischer, ... CCS Chemistry, 1-24, 2024 | | 2024 |
| A Golden Touch in the Design of Porphyrin Metallacages as Multifaceted Anticancer Agents T Rodríguez-Prieto, D Wragg, N Heiduk, M Park, N Strittmatter, RA Fischer, ... | | 2023 |
| Harvesting free energy landscapes in biological systems D Wragg, A Casini, S Leoni Advances in Bionanomaterials II: Selected Papers from the 3rd International …, 2020 | | 2020 |
| Novel computational methods for biomechanistic and metallodrug discovery D Wragg Cardiff University, 2019 | | 2019 |
| Supplementary Information Available The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods A de Almeida, AF Mósca, D Wragg, M Wenzel, P Kavanagh, G Barone, ... | | |
Angela CasiniTechnical University of MunichVerified email at tum.de
