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Conrado Pedebos
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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
572021
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
352022
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
322022
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
282019
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
282014
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
242022
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
222021
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, 2021
222021
Simulations of the spike: molecular dynamics and SARS-CoV-2
C Pedebos, S Khalid
Nature Reviews Microbiology, 2022
152022
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
142012
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
132015
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
122021
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
122013
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
112018
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
102019
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
82023
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
62019
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
62017
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
42023
Modifying the catalytic preference of alpha-amylase toward n-alkanes for bioremediation purposes using in silico strategies
ÉSM Pinto, BC Feltes, C Pedebos, M Dorn
Journal of Computational Chemistry, 2021
22021
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