Publications
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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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2004. Torsion-induced phase transitions in fluids confined between chemically decorated substrates. J. Chem. Phys.. 121:9077–9086.
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2012. Thermal fluctuations of haemoglobin from different species: adaptation to temperature via conformational dynamics. J. R. Soc. Interface. 9:2845–2855.
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2014. The weak, fluctuating, dipole moment of membrane-bound hydrogenase from Aquifex aeolicus accounts for its adaptability to charged electrodes. Phys. Chem. Chem. Phys.. 16:11318–11322.
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2009. Relating the Diffusion of Small Ligands in Human Neuroglobin to Its Structural and Mechanical Properties. J. Phys. Chem. B. 113:16257–16267.
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2013. Protein-protein interactions in a crowded environment: an analysis via cross-docking simulations and evolutionary information. Plos Comput. Biol.. 9:e1003369.
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2007. Protein mechanics: a route from structure to function. Journal of Biosciences. 32:891–898.
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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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2007. Probing the flexibility of the bacterial reaction center: The wild-type protein is more rigid than two site-specific mutants. Biochemistry. 46:14960–14968.
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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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2003. Nanoscopic liquid bridges exposed to a torsional strain. Physical Review E. 68:066103.
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2014. Multiscale Simulations Give Insight into the Hydrogen In and Out Pathways of [NiFe]-Hydrogenases from Aquifex aeolicus and Desulfovibrio fructosovorans. J. Phys. Chem. B. 118:13800–13811.
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2021. Moving pictures: Reassessing docking experiments with a dynamic view of protein interfaces.. Proteins.
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2014. Motions and mechanics: investigating conformational transitions in multi-domain proteins with coarse-grain simulations. Mol. Simul.. 40:229–236.
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2022. Modeling the Dynamics of Protein-Protein Interfaces, How and Why? Molecules. 27:1841.
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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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2018. Meet-U: Educating through research immersion. PLOS Computational Biology. 14:1-10.
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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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2009. Modeling the Mechanical Response of Proteins to Anisotropic Deformation. Chemphyschem. 10:115–118.
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2007. Locating the active sites of enzymes using mechanical properties. Proteins: Struct., Funct., Bioinf.. 67:350–359.
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2009. Joint Evolutionary Trees: A Large-Scale Method To Predict Protein Interfaces Based on Sequence Sampling. Plos Comput. Biol.. 5:e1000267.
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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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2015. Investigating the Structural Variability and Binding Modes of the Glioma Targeting NFL-TBS.40-63 Peptide on Tubulin. Biochemistry. 54:3660–3669.
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2006. Investigating the local flexibility of functional residues in hemoproteins. Biophys. J.. 90:2706–2717.
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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.