Pitsawong W, Pádua RAP, Grant T, Hoemberger M, Otten R, Bradshaw N, Grigorieff N & Kern D. From primordial clocks to circadian oscillators. Nature 2023
Otten R#, Pádua RAP#, Bunzel HA#, Nguyen V, Pitsawong W, Patterson M, Sui S, Perry SL, Cohen AE, Hilvert D & Kern D. How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science 2020
Pádua RAP#, Sun Y#, Marko I, Pitsawong W, Stiller JB, Otten R & Kern D. Mechanism of Activating Mutations and Allosteric Drug Inhibition of the Phosphatase SHP2. Nat. Commun. 2018
Pitsawong W#, Buosi V#, Otten R#, Agafonov RV#, Zorba A, Kern N, Kutter S, Kern G, Pádua RAP, Meniche X & Kern D. Dynamics of Human Protein Kinase Aurora A Linked to Drug Selectivity. eLife 2018
Sartim MA, Pinheiro MP, Pádua RAP, Sampaio SV & Nonato MC. Structural and Binding Studies of a C-type Galactose-Binding Lectin from Bothrops jararacussu Snake Venom. Toxicon 2017
Pádua RAP, Kia AM, Costa-Filho AJ, Wilkinson SR & Nonato MC. Characterisation of the Fumarate Hydratase Repertoire in Trypanosoma cruzi. Int. J. Biol. Macromol. 2017
Pádua RAP, Tomaleri GP, Reis RAG, David JS, Silva V, Pinheiro MP & Nonato MC. ThermoFMN - a Thermofluor Assay Developed for Ligand-Screening as an Alternative Strategy for Drug Discovery. J. Braz. Chem. Soc. 2014
Pádua RAP & Nonato MC. Cloning, Expression, Purification, Crystallization and Preliminary X-ray Diffraction Analysis of Recombinant Human Fumarase. Acta Crystallogr. F. Struct. Biol. Commun. 2014
Stadnicki EJ, Ludewig H, Ramasamy PK, Wang X, Qiao Y, Kern D & Bradshaw N. Dual-Action Kinase Inhibitors Control p38α MAP Kinase Threonine Dephosphorylation. bioRxiv 2024
Kim C, Ludewig H, Hadzipasic A, Kutter S, Nguyen V & Kern D. A biophysical framework for double-drugging kinases. Proc. Natl. Acad. Sci. US 2023
Ludewig H, Molyneux S, Ferrinho S, Guo K, Lynch R, Gkotsi DS & Goss RJMG. Halogenases: structures and functions. Curr. Opin. Struct. Biol. 2020
Gkotsi DS, Ludewig H, Sharma SV, Connolly JA, Dhaliwal J, Wang Y, Unsworth WP, Taylor RJK, McLachlan MWM, Shanahan S, Naismith JH & Goss RJM. A marine viral halogenase that iodinates divers substrates. Nat. Chem. 2019
Ludewig H, Czekster CM, Oueis E, Munday ES, Arshad M, Synowsky SA, Bent AF & Naismith JH. Characterization of the Fast and Promiscuous Macrocyclase from Plant PCY1 Enables the Use of Simple Substrates. ACS Chem. Biol. 2018
Czekster CM, Ludewig H, McMahon SA & Naismith JH. Characterization of a dual function macrocyclase enables design and use of efficient macrocyclization substrates. Nat. Commun. 2017
Oueis E, Adamson C, Mann G, Ludewig H, Redpath P, Migaud M, Westwood NJ & Naismith JH. Derivatisable Cyanobactin Analogues: A Semisynthetic Approach. ChemBioChem 2015
Koehnke J, Mann G, Bent AF, Ludewig H, Shirran S, Botting C, Lebl T, Houssen WE, Jaspars M & Naismith JH. Structural analysis of leader peptide binding enables leader-free cyanobactin processing. Nat. Chem. Biol. 2015
Wayment-Steele HK#, Otten R#, Pitsawong W#, Ojoawo A#, Glaser A, Calderone LA & Kern D. The conformational landscape of fold-switcher KaiB is tuned to the circadian rhythm timescale. bioRxiv 2024
Zhang Z, Wayment-Steele HK, Brixi G, Wang H, Dal Peraro M, Kern D & Ovchinnikov S. Protein language models learn evolutionary statistics of interacting sequence motifs. bioRxiv 2024
Wayment-Steele HK#, Ojoawo A#, Otten R, Apitz JM, Pitsawong W, Hoemberger M, Ovchinnikov S, Colwell L & Kern D. Predicting multiple conformations via sequence clustering and AlphaFold2. Nature 2023
Wayment-Steele HK, Kladwang W, Strom AI, Becka A, Lee J, Treuille A, Eterna Participants, Das R. RNA secondary structure packages evaluated and improved by high-throughput experiments. bioRxiv 2022
Wayment-Steele HK, Kladwang W, Watkins AM, Kim DS, Tunguz B, … Das R. Deep learning models for predicting RNA degradation via dual crowdsourcing. Arxiv 2022
Leppek K, Byeon GW, Kladwang W, Wayment-Steele HK, Kerr CH, … Barna M & Das R. Combinatorial optimization of mRNA structure, stability, and translation for RNA-based therapeutics. Nature Communications 2021
Wayment-Steele HK, Kim DS, Choe CA, Nicol JJ, Wellington-Oguri R, Sperberg RAP, Huang P, Eterna Participants & Das R. Theoretical basis for stabilizing messenger RNA through secondary structure design. Nucleic Acids Research 2021
Wayment-Steele HK, Wu M, Gotrik M & Das R. Evaluating riboswitch optimality. Methods in Enzymology 2019
Kostrz D, Wayment-Steele HK, Wang JL, Follenfant M, Pande VS, Strick TR & Gosse C. A modular DNA scaffold to study protein–protein interactions at single-molecule resolution. Nature Nanotechnology 2019
Wayment-Steele HK & Pande VS. Variational encoding of protein dynamics benefits from maximizing latent autocorrelation. The Journal of Chemical Physics 2018
Hernandez CX, Wayment-Steele HK, Sultan MM, Husic BE & Pande VS. Variational Encoding of Complex Dynamics. Physical Review E 2018
Sultan MM, Wayment-Steele HK & Pande VS. Transferable neural networks for enhanced sampling of protein dynamics. Journal of Chemical Theory and Computation 2018
Wayment-Steele HK#, Otten R#, Pitsawong W#, Ojoawo A#, Glaser A, Calderone LA & Kern D. The conformational landscape of fold-switcher KaiB is tuned to the circadian rhythm timescale. bioRxiv 2024
Wayment-Steele HK#, Ojoawo A#, Otten R, Apitz JM, Pitsawong W, Hoemberger M, Ovchinnikov S, Colwell L & Kern D. Predicting multiple conformations via sequence clustering and AlphaFold2. Nature 2023
Sekar G, Ojoawo A & Moldoveanu T. Protein–protein and protein–lipid interactions of pore-forming BCL-2 family proteins in apoptosis initiation. Biochem Soc Trans 2022
Ojoawo A & Moldoveanu T. A killer metamorphosis: catching BAK in action at the membrane. The EMBO Journal 2021
McClain SM, Ojoawo A, Lin W, Rienstra MC & Murphy CJ. Interaction of Alpha-Synuclein and Its Mutants with Rigid Lipid Vesicle Mimics of Varying Surface Curvature. ACS Nano 2020
Wayment-Steele HK#, Otten R#, Pitsawong W#, Ojoawo A#, Glaser A, Calderone LA & Kern D. The conformational landscape of fold-switcher KaiB is tuned to the circadian rhythm timescale. bioRxiv 2024
Otten R#, Pádua RAP#, Bunzel HA#, Nguyen V, Pitsawong W, Patterson M, Sui S, Perry SL, Cohen AE, Hilvert D & Kern D. How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science 2020
Ramasamy PK, Matos JO, Black BY, Ellenburg WH, Chen J, Patterson M, Gehtman J, Theoblad DL, Krauss IJ & Oprian DD. Crystal Structure of Caryolan-1-ol Synthase, a Sesquiterpene Synthase Catalyzing an Initial Anti-Markovnikov Cyclization Reaction. bioRxiv 2024
Webb J, Lieu JJM, Gnann AD, Patterson M, Paul S, Forés M, Jiménez G, Veraksa A & Downling DP. Molecular Basis of DNA recognition by the HMG=box-C1 module of Capicua. bioRxiv 2022
Matos JO, Ramasamy PK, Ma AC, Patterson M, Krauss IJ & Oprian DD. Mechanism Underlying Anti-Markovnikov Addition in the Reaction of Pentalenene Synthase. Biochemistry 2020
Bowitch A, Sahoo A, Clark AM, Ntangka C, Raut KK, Gollnick I, Yu MC, Pascal SM, Walker SE & Ferkey DM. Methylation of the D2 dopamine receptor affects binding with the human regulatory proteins Par-4 and Calmodulin. MicroPubl Biol. 2021
Ames A, Seman M, Larkin A, Raiymbek G, Chen Z, Levashkevich A, Kim B, Biteen JS & Ragunathan K. Epigenetic memory is governed by an effector recruitment specificity toggle in Heterochromatin Protein I. bioRxiv 2024