Publications
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2022. Symmetry-Adapted Restraints for Binding Free Energy Calculations.. J Chem Theory Comput.
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2022. Tripeptide loop closure: A detailed study of reconstructions based on Ramachandran distributions. Proteins: Structure, Function, and Bioinformatics. 90:858-868.
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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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2023. Molecular determinants of inhibition of UCP1-mediated respiratory uncoupling.. Nat Commun. 14(1):2594.
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2023. Unwrapping NPT Simulations to Calculate Diffusion Coefficients. Journal of Chemical Theory and Computation. 19:3406–3417.
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2024. The characterization of ancient Methanococcales malate dehydrogenases reveals that strong thermal stability prevents unfolding under intense γ-irradiation. Mol. Biol. Evol.. 41
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2024. NP-collabs: Investigating counterion-mediated bridges in the multiply phosphorylated tau-R2 repeat. J. Chem. Inf. Model.. 64:6570–6582.
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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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2024. Structural profiles of the full phagocyte NADPH oxidase unveiled by combining computational biology and experimental knowledge. J. Biol. Chem.. 300:107943.
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2025. Impact of multiple phosphorylations on the tau-R2/tubulin interface. Biochemistry.