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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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. 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. Design – a new way to look at old molecules. Journal of Integrative Bioinformatics. 19:20220020.
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2022. Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0]. Living Journal of Computational Molecular Science. 4:1583.
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2022. Modeling the Dynamics of Protein-Protein Interfaces, How and Why? Molecules. 27:1841.
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2022. Open-channel structure of a pentameric ligand-gated ion channel reveals a mechanism of leaflet-specific phospholipid modulation. Nature Communications. 13
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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. Aggregation of disease-related peptides.. Prog Mol Biol Transl Sci. 170:435-460.
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2020. Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study.. Phys Chem Chem Phys. 22(3):1611-1623.
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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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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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2020. Protein thermal stability. Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly.
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153