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Journal Article (139)
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1.Journal ArticleEnhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR (2019)
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2.Journal ArticleStructural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure (2019)
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3.Journal ArticlePerformance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset. Journal of Computer-Aided Molecular Design 33, pp. 1031 - 1043 (2019)
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4.Journal ArticleMolecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 10 (2019)
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5.Journal ArticleMore bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 40 (27), pp. 2418 - 2431 (2019)
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6.Journal ArticleThe conduction pathway of potassium channels is water free under physiological conditions. Science Advances 5 (7) (2019)
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7.Journal ArticleComment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 8 (2019)
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8.Journal ArticlePyruvate carboxylase deficiency type A and type C: Characterization of 5 novel pathogenic variants in PC and analysis of the genotype-phenotype correlation. Human Mutation 40 (6), pp. 816 - 827 (2019)
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9.Journal ArticleLipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal 116 (9), pp. 1658 - 1666 (2019)
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10.Journal ArticleA molecular mechanism for transthyretin amyloidogenesis. Nature Communications 10 (1) (2019)
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11.Journal ArticleA pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science 363 (6429), pp. 875 - 880 (2019)
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12.Journal ArticleConotoxin κM-RIIIJ, a tool targeting asymmetric heteromeric Kv1 channels. Proceedings of the National Academy of Sciences of the United States of America 116 (3), pp. 1059 - 1064 (2019)
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13.Journal ArticleGROmaρs: A GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations. Biophysical Journal 116 (1), pp. 4 - 11 (2019)
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14.Journal ArticleInterpretation of interfacial protein spectra with enhanced molecular simulation ensembles. Journal of Chemical Theory and Computation 15 (1), pp. 698 - 707 (2019)
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15.Journal ArticlePredicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 5 (8), pp. 1468 - 1474 (2019)
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16.Journal ArticleIdentification of kinetic order parameters for non-equilibrium dynamics. The Journal of Chemical Physics 150 (16), 164120 (2019)
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17.Journal ArticleMechanistic insights into microsecond time-scale motion of solid proteins using complementary 15N and 1H relaxation dispersion techniques. Journal of the American Chemical Society 141 (2), pp. 858 - 869 (2019)
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18.Journal ArticleAccurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science 4 (12), pp. 1708 - 1718 (2018)
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19.Journal ArticleQuantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A 122 (39), pp. 7924 - 7930 (2018)
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20.Journal ArticleDirect knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry 10 (8), pp. 813 - 820 (2018)