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Proteasomal degradation of the intrinsically disordered protein tau at single-residue resolution. Science Advances 102.
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Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation 103.
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Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology 104.
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The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design 106.
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Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. Journal of Chemical Theory and Computation 107.
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Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 110.
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tRNA dissociation from EF-Tu after GTP hydrolysis: Primary steps and antibiotic inhibition. Biophysical Journal 111.
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Computing spatially resolved rotational hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 112.
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Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR 113.
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Active role of elongation factor G in maintaining the mRNA reading frame during translation. Science Advances 114.
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Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset. Journal of Computer-Aided Molecular Design 115.
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Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 116.
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More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 118.
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Thermodynamic control of −1 programmed ribosomal frameshifting. Nature Communications 119.
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SESCA: Predicting circular dichroism spectra from protein molecular structures. Journal of Chemical Theory and Computation 120.
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Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 121.
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The conduction pathway of potassium channels is water free under physiological conditions. Science Advances 122.
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Pyruvate carboxylase deficiency type A and type C: Characterization of 5 novel pathogenic variants in PC and analysis of the genotype-phenotype correlation. Human Mutation 125.
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Lipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal 126.
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Heterogeneous and rate-dependent streptavidin-biotin unbinding revealed by high-speed force spectroscopy and molecular dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America 127.
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Heterogeneous and rate-dependent streptavidin–biotin unbinding revealed by high-speed force spectroscopy and atomistic simulations. Proceedings of the National Academy of Sciences of the United States of America 128.
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Automated cryo-EM structure refinement using correlation-driven molecular dynamics. eLife 129.
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Interlacing relaxation and first-passage phenomena in reversible discrete and continuous space Markovian dynamics. Journal of Statistical Mechanics: Theory and Experiment 130.
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A molecular mechanism for transthyretin amyloidogenesis. Nature Communications 131.
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A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science 132.
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Molecular mechanism of polycation-induced pore formation in biomembranes. ACS Biomaterials Science and Engineering 133.
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Conotoxin κM-RIIIJ, a tool targeting asymmetric heteromeric Kv1 channels. Proceedings of the National Academy of Sciences of the United States of America 134.
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Cholesterol flip-flop in heterogeneous membranes. Journal of Chemical Theory and Computation 138.
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Identification of kinetic order parameters for non-equilibrium dynamics. The Journal of Chemical Physics 139.
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Mechanistic insights into microsecond time-scale motion of solid proteins using complementary 15N and 1H relaxation dispersion techniques. Journal of the American Chemical Society 140.
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Accurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science 141.
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Duality between relaxation and first passage in reversible Markov dynamics: Rugged energy landscapes disentangled. New Journal of Physics 142.
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Unfolding tagged particle histories in single-file diffusion: Exact single- and two-tag local times beyond large deviation theory. New Journal of Physics 143.
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Transient secondary and tertiary structure formation kinetics in the intrinsically disordered state of α-Synuclein from atomistic simulations. ChemPhysChem 144.
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Quantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A 145.
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The 2018 biomembrane curvature and remodeling roadmap. Journal of Physics D: Applied Physics 146.
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Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry 147.
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Consistent prediction of mutation effect on drug binding in HIV-1 protease using alchemical calculations. Journal of Chemical Theory and Computation 148.
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Structure determination from single molecule X-ray scattering with three photons per image. Nature Communications 149.
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Kinetics of huperzine A dissociation from acetylcholinesterase via multiple unbinding pathways. Journal of Chemical Theory and Computation 150.
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In silico assessment of the conduction mechanism of the ryanodine receptor 1 reveals previously unknown exit pathways. Scientific Reports 151.
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Molecular simulations of the ribosome and associated translation factors. Current Opinion in Structural Biology 153.
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Utilizing dipole-dipole cross-correlated relaxation for the measurement of angles between pairs of opposing CαHα-CαHα bonds in anti-parallel β-sheets. Methods 154.
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Mechanism of mechanosensitive gating of the TREK-2 potassium channel. Biophysical Journal 155.
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A single NaK channel conformation is not enough for non-selective ion conduction. Nature Communications 156.
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Resolving the atomistic modes of anle138b inhibitory action on peptide oligomer formation. ACS Chemical Neuroscience 157.
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Alchemical free energy calculations for nucleotide mutations in protein-DNA complexes. Journal of Chemical Theory and Computation 158.
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Cationic and anionic impact on the electronic structure of liquid water. Journal of Physical Chemistry Letters 161.
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Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy. Archives of Biochemistry and Biophysics 162.
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Materials nanoarchitecturing via cation-mediated protein assembly: Making limpet teeth without mineral. Advanced Materials 163.
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Temperature dependence of protein-water interactions in a gated yeast aquaporin. Scientific Reports 164.
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Quantifying non-ergodicity of anomalous diffusion with higher order moments. Scientific Reports 165.
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Gating charge calculations by computational electrophysiology simulations. Biophysical Journal 166.
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Engineering fatty acid synthases for directed polyketide production. Nature Chemical Biology 167.
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Mechanochemical energy transduction during the main rotary step in the synthesis cycle of F1-ATPase. Journal of the American Chemical Society 168.
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Role of pore-lining residues in defining the rate of water conduction by Aquaporin-0. Biophysical Journal 169.
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Localization and ordering of lipids around Aquaporin-0: Proteinand lipid mobility effects. Frontiers in Physiology 170.
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First passage time statistics for two-channel diffusion. Journal of Physics A: Mathematical and Theoretical 172.
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Accurate three states model for amino acids with two chemically coupled titrating sites in explicit solvent atomistic constant pH simulations and pKa calculations. Journal of Chemical Theory and Computation 173.
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The low barrier hydrogen bond in the photoactive yellow protein: A vacuum artifact absent in the crystal and solution. Journal of the American Chemical Society 175.
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The pathway to GTPase activation of elongation factor SelB on the ribosome. Nature 176.
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Universal proximity effect in target search kinetics in the few-encounter limit. Physical Review X 177.
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Exploiting lipid permutation symmetry to compute membrane remodeling free energies. Physical Review Letters 178.
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A quantitative model for cAMP binding to the binding domain of MloK1. Biophysical Journal 180.
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Insights into the molecular basis for substrate binding and specificity of the wild-type L-arginine/agmatine antiporter AdiC. Proceedings of the National Academy of Sciences of the United States of America 182.
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An atomistic view of amyloidogenic self-assembly: Structure and dynamics of heterogeneous conformational states in the pre-nucleation phase. Scientific Reports 183.
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Aquaporin 4 as a NH3 channel. Journal of Biological Chemistry 184.
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Active transport improves the precision of linear long distance molecular signalling. Journal of Physics A: Mathematical and Theoretical 185.
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A combined cryo-EM and molecular dynamics approach reveals the mechanism of ErmBL-mediated translation arrest. Nature Communications 186.
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Insights into the function of ion channels by computational electrophysiology simulations. Biochimica et Biophysica Acta - Biomembranes 187.
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Accurate and rigorous prediction of the changes in protein free energies in a large-scale mutation scan. Angewandte Chemie-International Edition 188.
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Partial least squares for dependent data. Biometrika 189.
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Crystal structure of an ammonia-permeable aquaporin. PLOS Biology 192.
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Allosteric switch regulates protein–protein binding through collective motion. Proceedings of the National Academy of Sciences of the United States of America 193.
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Charge-neutral constant pH molecular dynamics simulations using a parsimonious proton buffer. Journal of Chemical Theory and Computation 194.
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A non-canonical voltage sensor controls gating in K2P K2 channels. Cell 195.
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Phi29 Connector-DNA interactions govern DNA crunching and rotation, supporting the check-valve model. Biophysical Journal 197.
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