| Making it rain: cloud-based molecular simulations for everyone PR Arantes, MD Polêto, C Pedebos, R Ligabue-Braun Journal of Chemical Information and Modeling 61 (10), 4852-4856, 2021 | 73 | 2021 |
| Lipids mediate supramolecular outer membrane protein assembly in bacteria MN Webby, AO Oluwole, C Pedebos, PG Inns, A Olerinyova, D Prakaash, ... Science Advances 8 (44), eadc9566, 2022 | 44 | 2022 |
| Donor-strand exchange drives assembly of the TasA scaffold in Bacillus subtilis biofilms J Böhning, M Ghrayeb, C Pedebos, DK Abbas, S Khalid, L Chai, ... Nature Communications 13 (1), 7082, 2022 | 39 | 2022 |
| Uncovering cryptic pockets in the SARS-CoV-2 spike glycoprotein L Zuzic, F Samsudin, AT Shivgan, PV Raghuvamsi, JK Marzinek, A Boags, ... Structure 30 (8), 1062-1074. e4, 2022 | 34 | 2022 |
| CoCo-MD: A Simple and Effective Method for the Enhanced Sampling of Conformational Space A Shkurti, ID Styliari, V Balasubramanian, I Bethune, C Pedebos, S Jha, ... Journal of Chemical Theory and Computation, 2019 | 30 | 2019 |
| Atomic Model and Micelle Dynamics of QS-21 Saponin C Pedebos, L Pol-Fachin, R Pons, CV Teixeira, H Verli Molecules 19 (3), 3744-3760, 2014 | 29 | 2014 |
| The hitchhiker's guide to the periplasm: unexpected molecular interactions of polymyxin B1 in E. coli C Pedebos, IPS Smith, A Boags, S Khalid Structure 29 (5), 444-456.e2, 2021 | 28 | 2021 |
| Structural Basis for Silicic Acid Uptake by Higher Plants B van den Berg, C Pedebos, JR Bolla, CV Robinson, A Baslé, S Khalid Journal of Molecular Biology 433 (21), 167226, 2021 | 23 | 2021 |
| Simulations of the spike: molecular dynamics and SARS-CoV-2 C Pedebos, S Khalid Nature Reviews Microbiology, 2022 | 15 | 2022 |
| Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations D Weerakoon, K Petrov, C Pedebos, S Khalid Biophysical Reviews, 1-10, 2021 | 14 | 2021 |
| Improving the Thrombin Inhibitory Activity of Glycyrrhizin, a Triterpenic Saponin, Through a Molecular Simplification of the Carbohydrate Moiety FT Paula, PQ Frauches, C Pedebos, M Berger, SCB Gnoatto, ... Chemical biology & drug design 82 (6), 756-760, 2013 | 14 | 2013 |
| Unrestrained Conformational Characterization of Stenocereus eruca Saponins in Aqueous and Nonaqueous Solvents C Pedebos, L Pol-Fachin, H Verli Journal of Natural Products 75 (6), 1196-1200, 2012 | 14 | 2012 |
| The solute carrier SPNS2 recruits PI (4, 5) P2 to synergistically regulate transport of sphingosine-1-phosphate H Tang, H Li, D Prakaash, C Pedebos, X Qiu, DB Sauer, S Khalid, K Duerr, ... Molecular Cell 83 (15), 2739-2752. e5, 2023 | 13 | 2023 |
| In silico Investigation of the PglB Active Site Reveals Transient Catalytic States and Octahedral Metal Ion Coordination C Pedebos, PR Arantes, GM Giesel, H Verli Glycobiology 25 (11), 1183-1195, 2015 | 13 | 2015 |
| Development of GROMOS-Compatible Parameter Set for Simulations of Chalcones and Flavonoids PR Arantes, MD Polêto, EBO John, C Pedebos, BI Grisci, M Dorn, H Verli The Journal of Physical Chemistry B 123 (5), 994-1008, 2019 | 11 | 2019 |
| Dynamics of DDB2-DDB1 complex under different naturally-occurring mutants in Xeroderma Pigmentosum disease BC Feltes, C Pedebos, D Bonatto, H Verli Biochimica et Biophysica Acta (BBA)-General Subjects 1862 (12), 2579-2589, 2018 | 11 | 2018 |
| Computational microbiology of bacteria: Advancements in molecular dynamics simulations S Khalid, AF Brandner, N Juraschko, KE Newman, C Pedebos, ... Structure 31 (11), 1320-1327, 2023 | 9 | 2023 |
| The Lazy Life of Lipid-Linked Oligosaccharides in All Life Domains PR Arantes, C Pedebos, MD Polêto, L Pol-Fachin, H Verli Journal of Chemical Information and Modeling 60 (2), 631-643, 2019 | 7 | 2019 |
| The role of Zn2+, dimerization and N-glycosylation in the interaction of Auxin-Binding Protein 1 (ABP1) with different auxins CT da Costa, C Pedebos, H Verli, AG Fett-Neto Glycobiology 27 (12), 1109-1119, 2017 | 6 | 2017 |
| Molecular Crowding Alters the Interactions of Polymyxin Lipopeptides within the Periplasm of E. coli: Insights from Molecular Dynamics IPS Smith, C Pedebos, S Khalid The Journal of Physical Chemistry B 128 (11), 2717-2733, 2024 | 2 | 2024 |
Syma KhalidUniversity of OxfordVerified email at bioch.ox.ac.uk