| The low spin-high spin equilibrium in the S2-state of the water oxidizing enzyme A Boussac, I Ugur, A Marion, M Sugiura, VRI Kaila, AW Rutherford Biochimica et Biophysica Acta (BBA)-Bioenergetics 1859 (5), 342-356, 2018 | 94 | 2018 |
| Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s I Ugur, A Marion, S Parant, JH Jensen, G Monard Journal of chemical information and modeling 54 (8), 2200-2213, 2014 | 73 | 2014 |
| Actin stabilizing compounds show specific biological effects due to their binding mode S Wang, AH Crevenna, I Ugur, A Marion, I Antes, U Kazmaier, M Hoyer, ... Scientific reports 9 (1), 9731, 2019 | 37 | 2019 |
| Cyclization of RGD Peptides by Suzuki–Miyaura Cross-Coupling I Kemker, C Schnepel, DC Schröder, A Marion, N Sewald Journal of Medicinal Chemistry 62 (16), 7417-7430, 2019 | 33 | 2019 |
| Simple tyrosine derivatives act as low molecular weight organogelators G Aykent, C Zeytun, A Marion, S Özçubukçu Scientific reports 9 (1), 4893, 2019 | 26 | 2019 |
| Gliotoxin biosynthesis: structure, mechanism, and metal promiscuity of carboxypeptidase GliJ A Marion, M Groll, DH Scharf, K Scherlach, M Glaser, H Sievers, ... ACS Chemical Biology 12 (7), 1874-1882, 2017 | 26 | 2017 |
| 1,4-Disubstituted 1H-1,2,3-Triazole Containing Peptidotriazolamers: A New Class of Peptidomimetics With Interesting Foldamer Properties DC Schröder, O Kracker, T Fröhr, J Góra, M Jewginski, A Nieß, I Antes, ... Frontiers in Chemistry 7, 155, 2019 | 24 | 2019 |
| 1, 5‐Disubstituted 1, 2, 3‐triazole‐containing peptidotriazolamers: design principles for a class of versatile Peptidomimetics O Kracker, J Góra, J Krzciuk‐Gula, A Marion, B Neumann, HG Stammler, ... Chemistry–A European Journal 24 (4), 953-961, 2018 | 24 | 2018 |
| Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods A Marion, G Monard, MF Ruiz-López, F Ingrosso The Journal of Chemical Physics 141 (3), 2014 | 20 | 2014 |
| Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock I Ugur, M Schroft, A Marion, M Glaser, I Antes Journal of Molecular Modeling 25, 1-13, 2019 | 17 | 2019 |
| Why does Asn71 deamidate faster than Asn15 in the enzyme triosephosphate isomerase? Answers from microsecond molecular dynamics simulation and QM/MM free energy calculations I Ugur, A Marion, V Aviyente, G Monard Biochemistry 54 (6), 1429-1439, 2015 | 16 | 2015 |
| DynaDom: structure-based prediction of T cell receptor inter-domain and T cell receptor-peptide-MHC (class I) association angles T Hoffmann, A Marion, I Antes BMC Structural Biology 17, 1-19, 2018 | 13 | 2018 |
| Fullerene-based mimics of biocatalysts show remarkable activity and modularity G Gulseren, A Saylam, A Marion, S Özçubukçu ACS applied materials & interfaces 13 (38), 45854-45863, 2021 | 12 | 2021 |
| Ca2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection I Ugur, M Schatte, A Marion, M Glaser, M Boenitz-Dulat, I Antes PLoS One 13 (10), e0205057, 2018 | 12 | 2018 |
| Activity of Topotecan toward the DNA/Topoisomerase I Complex: a theoretical rationalization SK Bali, A Marion, I Ugur, AK Dikmenli, S Catak, V Aviyente Biochemistry 57 (9), 1542-1551, 2018 | 12 | 2018 |
| Extended interaction networks with HCV protease NS3-4A substrates explain the lack of adaptive capability against protease inhibitors G Dultz, T Shimakami, M Schneider, K Murai, D Yamane, A Marion, ... Journal of Biological Chemistry 295 (40), 13862-13874, 2020 | 11 | 2020 |
| Amber-Compatible Parametrization Procedure for Peptide-like Compounds: Application to 1, 4-and 1, 5-Substituted Triazole-Based Peptidomimetics A Marion, J Gora, O Kracker, T Fröhr, R Latajka, N Sewald, I Antes Journal of Chemical Information and Modeling 58 (1), 90-110, 2018 | 11 | 2018 |
| Tuning the biological activity of RGD peptides with halotryptophans I Kemker, DC Schröder, RC Feiner, KM Müller, A Marion, N Sewald Journal of Medicinal Chemistry 64 (1), 586-601, 2020 | 9 | 2020 |
| Activity-based photosensitizers with optimized triplet state characteristics toward cancer cell selective and image guided photodynamic therapy E Kilic, Z Elmazoglu, T Almammadov, D Kepil, T Etienne, A Marion, ... ACS Applied Bio Materials 5 (6), 2754-2767, 2022 | 6 | 2022 |
| Semi-Empirical Born–Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package A Marion, H Gokcan, G Monard Journal of Chemical Information and Modeling 59 (1), 206-214, 2018 | 6 | 2018 |
Ilke UgurPostdoc, Computational Chemistry, TUMVerified email at tum.de
