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Crystal Structure of an Ammonia-Permeable Aquaporin.
- Published in:
- PLoS Biology, 2016, v. 14, n. 3, p. 1, doi. 10.1371/journal.pbio.1002411
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- Publication type:
- Article
Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan.
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- Angewandte Chemie, 2016, v. 128, n. 26, p. 7490, doi. 10.1002/ange.201510054
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- Publication type:
- Article
Central cavity dehydration as a gating mechanism of potassium channels.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-37531-8
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- Publication type:
- Article
The 3D structure of lipidic fibrils of α-synuclein.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-34552-7
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- Publication type:
- Article
The clinical drug candidate anle138b binds in a cavity of lipidic α-synuclein fibrils.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-32797-w
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- Publication type:
- Article
A litmus test for classifying recognition mechanisms of transiently binding proteins.
- Published in:
- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-31374-5
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- Publication type:
- Article
Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan.
- Published in:
- Angewandte Chemie International Edition, 2016, v. 55, n. 26, p. 7364, doi. 10.1002/anie.201510054
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- Publication type:
- Article
Population Shuffling of Protein Conformations.
- Published in:
- Angewandte Chemie International Edition, 2015, v. 54, n. 1, p. 207, doi. 10.1002/anie.201408890
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- Article
A Designed Conformational Shift To Control Protein Binding Specificity.
- Published in:
- Angewandte Chemie International Edition, 2014, v. 53, n. 39, p. 10367, doi. 10.1002/anie.201403102
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- Publication type:
- Article
Sequential N- to C-terminal SNARE complex assembly drives priming and fusion of secretory vesicles.
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- EMBO Journal, 2006, v. 25, n. 5, p. 955, doi. 10.1038/sj.emboj.7601003
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- Article
On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size.
- Published in:
- eLife, 2020, p. 1, doi. 10.7554/eLife.57589
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- Publication type:
- Article
Towards computional specificity screening of DNA-binding proteins.
- Published in:
- Nucleic Acids Research, 2011, v. 39, n. 19, p. 8281, doi. 10.1093/nar/gkr531
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- Publication type:
- Article
Predicting free energy changes using structural ensembles.
- Published in:
- Nature Methods, 2009, v. 6, n. 1, p. 3, doi. 10.1038/nmeth0109-3
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- Publication type:
- Article
A Decade of Debate: Significance of CO.
- Published in:
- ChemPhysChem, 2011, v. 12, n. 5, p. 1021, doi. 10.1002/cphc.201000974
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- Publication type:
- Article
Population Shuffling of Protein Conformations.
- Published in:
- Angewandte Chemie, 2015, v. 127, n. 1, p. 209, doi. 10.1002/ange.201408890
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- Publication type:
- Article
A Designed Conformational Shift To Control Protein Binding Specificity.
- Published in:
- Angewandte Chemie, 2014, v. 126, n. 39, p. 10535, doi. 10.1002/ange.201403102
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- Publication type:
- Article
Kinetics of Conformational Sampling in Ubiquitin.
- Published in:
- Angewandte Chemie, 2011, v. 123, n. 48, p. 11639, doi. 10.1002/ange.201105086
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- Publication type:
- Article
Automated relative binding free energy calculations from SMILES to ΔΔG.
- Published in:
- Communications Chemistry, 2023, v. 6, n. 1, p. 1, doi. 10.1038/s42004-023-00859-9
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- Publication type:
- Article
An Atomistic View of Amyloidogenic Self-assembly: Structure and Dynamics of Heterogeneous Conformational States in the Pre-nucleation Phase.
- Published in:
- Scientific Reports, 2016, p. 33156, doi. 10.1038/srep33156
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- Publication type:
- Article
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case.
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- WIREs: Computational Molecular Science, 2023, v. 13, n. 1, p. 1, doi. 10.1002/wcms.1622
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- Publication type:
- Article
A Molecular Switch Driving Inactivation in the Cardiac K<sup>+</sup> Channel hERG.
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- PLoS ONE, 2012, v. 7, n. 7, p. 1, doi. 10.1371/journal.pone.0041023
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- Publication type:
- Article
Mapping the Conformational Dynamics and Pathways of Spontaneous Steric Zipper Peptide Oligomerization.
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- PLoS ONE, 2011, v. 6, n. 5, p. 1, doi. 10.1371/journal.pone.0019129
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- Publication type:
- Article
Domain motions of hyaluronan lyase underlying processive hyaluronan translocation.
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- Proteins, 2009, v. 76, n. 1, p. 30, doi. 10.1002/prot.22316
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- Publication type:
- Article
Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps.
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- Proteins, 2007, v. 68, n. 3, p. 595, doi. 10.1002/prot.21447
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- Publication type:
- Article
Enhancing NMR derived ensembles with kinetics on multiple timescales.
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- Journal of Biomolecular NMR, 2020, v. 74, n. 1, p. 27, doi. 10.1007/s10858-019-00288-8
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- Publication type:
- Article
Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches.
- Published in:
- Communications Chemistry, 2021, v. 4, n. 1, p. 1, doi. 10.1038/s42004-021-00498-y
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- Publication type:
- Article
Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling.
- Published in:
- Nature Communications, 2019, v. 10, n. 1, p. 1, doi. 10.1038/s41467-019-13227-w
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- Publication type:
- Article
A molecular mechanism for transthyretin amyloidogenesis.
- Published in:
- Nature Communications, 2019, v. 10, n. 1, p. 1, doi. 10.1038/s41467-019-08609-z
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- Publication type:
- Article
Molekulare Nanomaschinen unter der Lupe: Proteindynamik-Simulationen.
- Published in:
- Physik in Unserer Zeit, 2006, v. 37, n. 2, p. 73, doi. 10.1002/piuz.200501098
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- Publication type:
- Article
Structure and dynamics of cholesterolmediated aquaporin-0 arrays and implications for lipid rafts.
- Published in:
- eLife, 2024, p. 1, doi. 10.7554/eLife.90851
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- Publication type:
- Article
Localization and Ordering of Lipids Around Aquaporin-0: Protein and Lipid Mobility Effects.
- Published in:
- Frontiers in Physiology, 2017, v. 8, p. 1, doi. 10.3389/fphys.2017.00124
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- Publication type:
- Article
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors.
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- Retrovirology, 2020, v. 17, n. 1, p. 1, doi. 10.1186/s12977-020-00520-6
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- Article
Collective Dynamics Underlying Allosteric Transitions in Hemoglobin.
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- PLoS Computational Biology, 2013, v. 9, n. 9, p. 1, doi. 10.1371/journal.pcbi.1003232
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- Article
Probing the Energy Landscape of Activation Gating of the Bacterial Potassium Channel KcsA
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- PLoS Computational Biology, 2013, v. 9, n. 5, p. 1, doi. 10.1371/journal.pcbi.1003058
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- Publication type:
- Article
Ubiquitin Dynamics in Complexes Reveal Molecular Recognition Mechanisms Beyond Induced Fit and Conformational Selection.
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- PLoS Computational Biology, 2012, v. 8, n. 10, p. 1, doi. 10.1371/journal.pcbi.1002704
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- Publication type:
- Article
Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation.
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- PLoS Computational Biology, 2010, v. 6, n. 5, p. 1, doi. 10.1371/journal.pcbi.1000774
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- Article
Conformational Transitions upon Ligand Binding: Holo-Structure Prediction from Apo Conformations.
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- PLoS Computational Biology, 2010, v. 6, n. 1, p. 1, doi. 10.1371/journal.pcbi.1000634
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- Publication type:
- Article
Detection of Functional Modes in Protein Dynamics.
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- PLoS Computational Biology, 2009, v. 5, n. 8, p. 1, doi. 10.1371/journal.pcbi.1000480
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- Article
Resolving coupled pH titrations using alchemical free energy calculations.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1444, doi. 10.1002/jcc.27318
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- Publication type:
- Article
Molecular Dynamics Simulations of Protein G Challenge NMR-Derived Correlated Backbone MotionsWe thank Christian Griesinger, Sander Nabuurs, and Martin Stone for carefully reading the manuscript.
- Published in:
- Angewandte Chemie, 2005, v. 117, n. 22, p. 3460, doi. 10.1002/ange.200462957
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- Publication type:
- Article
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 49, doi. 10.1007/s10822-020-00359-1
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- Publication type:
- Article
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 601, doi. 10.1007/s10822-020-00290-5
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- Publication type:
- Article
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 12, p. 1031, doi. 10.1007/s10822-019-00232-w
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- Publication type:
- Article
Computational analysis of local membrane properties.
- Published in:
- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 10, p. 845, doi. 10.1007/s10822-013-9684-0
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- Publication type:
- Article
Ligand docking and binding site analysis with PyMOL and Autodock/Vina.
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- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 5, p. 417, doi. 10.1007/s10822-010-9352-6
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- Publication type:
- Article
Crystal Structure of a Yeast Aquaporin at 1.15 Å Reveals a Novel Gating Mechanism.
- Published in:
- 2009
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- Publication type:
- Bibliography
A single NaK channel conformation is not enough for non-selective ion conduction.
- Published in:
- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-03179-y
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- Publication type:
- Article
Molecular Dynamics Simulations of Protein G Challenge NMR-Derived Correlated Backbone MotionsWe thank Christian Griesinger, Sander Nabuurs, and Martin Stone for carefully reading the manuscript.
- Published in:
- Angewandte Chemie International Edition, 2005, v. 44, n. 22, p. 3394, doi. 10.1002/anie.200462957
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- Publication type:
- Article
tCONCOORD-GUI: Visually supported conformational sampling of bioactive molecules.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1160, doi. 10.1002/jcc.21127
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- Publication type:
- Article
Speeding up parallel GROMACS on high-latency networks.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2075, doi. 10.1002/jcc.20703
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- Publication type:
- Article