Publications
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2024. A Perspective on the Prospective Use of AI in Protein Structure Prediction. J Chem Inf Model. 64:26–41.
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2023. Best Practices of Using AI-Based Models in Crystallography and Their Impact in Structural Biology. J Chem Inf Model.
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2023. Conformational and mechanical stability of the isolated large subunit of membrane-bound [NiFe]-hydrogenase from Cupriavidus necator. Frontiers in Microbiology. 13
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2023. Editorial: In Celebration of Women in Science: Biological Modeling and Simulation. Front Mol Biosci. 10:1175325.
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2023. It Takes Tau to Tango: Investigating the Fuzzy Interaction between the R2-Repeat Domain and Tubulin C-Terminal Tails. Biochemistry. 62:2492–2502.
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2022. Between Two Walls: Modeling the Adsorption Behavior of β-Glucosidase A on Bare and SAM-Functionalized Gold Surfaces.. Langmuir. 38(4):1313-1323.
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2022. Design – a new way to look at old molecules. Journal of Integrative Bioinformatics. 19:20220020.
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2022. Modeling the Dynamics of Protein-Protein Interfaces, How and Why? Molecules. 27:1841.
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2021. Moving pictures: Reassessing docking experiments with a dynamic view of protein interfaces.. Proteins.
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2021. When Order Meets Disorder: Modeling and Function of the Protein Interface in Fuzzy Complexes. Biomolecules. 11:1529.
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2020. Implicit Modeling of the Impact of Adsorption on Solid Surfaces for Protein Mechanics and Activity with a Coarse-Grained Representation. J Phys Chem B. 124:8516–8523.
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2020. Protein Interaction Energy Landscapes are Shaped by Functional and also Non-functional Partners.. J Mol Biol. 432(4):1183-1198.
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2019. Coarse-grain simulations on NMR conformational ensembles highlight functional residues in proteins.. J R Soc Interface. 16(156):20190075.
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2019. Conformational Stability Adaptation of a Double-Stranded RNA-Binding Domain to Transfer RNA Ligand.. Biochemistry. 58(20):2463-2473.
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2018. Controlling Redox Enzyme Orientation at Planar Electrodes. Catalysts. 8
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2018. Hidden partners: Using cross‐docking calculations to predict binding sites for proteins with multiple interactions. Proteins: Structure, Function, and Bioinformatics. 00:1-15.
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2018. Mechanical variations in proteins with large-scale motions highlight the formation of structural locks. Journal of Structural Biology.
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2018. Meet-U: Educating through research immersion. PLOS Computational Biology. 14:1-10.
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2017. Determinants of neuroglobin plasticity highlighted by joint coarse-grained simulations and high pressure crystallography. Sci Rep. 7:1858.
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2017. Mobility and core-protein binding patterns of disordered C-terminal tails in β-tubulin isotypes.. Biochemistry. 56(12):1746–1756.
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2016. Bridging Enzymatic Structure Function via Mechanics: A Coarse-Grain Approach. Methods in Enzymology. :227–248.
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2016. Great interactions: How binding incorrect partners can teach us about protein recognition and function. Proteins: Struct., Funct., Bioinf.. :n/a-n/a.
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2015. Docking Peptides on Proteins: How to Open a Lock, in the Dark, with a Flexible Key. Structure. 23:1373–1374.
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2015. Fold and flexibility: what can proteins' mechanical properties tell us about their folding nucleus? J. R. Soc. Interface. 12
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2015. Investigating the Structural Variability and Binding Modes of the Glioma Targeting NFL-TBS.40-63 Peptide on Tubulin. Biochemistry. 54:3660–3669.