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The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation. IUCrJ 101.
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How accurate is circular dichroism-based model validation? European Biophysics Journal 102.
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A β-barrel for oil transport through lipid membranes: Dynamic NMR structures of AlkL. Proceedings of the National Academy of Sciences of the United States of America 103.
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Proteasomal degradation of the intrinsically disordered protein tau at single-residue resolution. Science Advances 104.
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Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation 105.
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Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology 106.
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Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 107.
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The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design 108.
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Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. Journal of Chemical Theory and Computation 109.
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Comment on "Deficiencies in molecular dynamics simulation-based prediction of protein-DNA binding free energy landscapes". The Journal of Physical Chemistry B 110.
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Structural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure 111.
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Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 112.
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tRNA dissociation from EF-Tu after GTP hydrolysis: Primary steps and antibiotic inhibition. Biophysical Journal 113.
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16 (1), pp. 108 - 118 (2020)
Computing spatially resolved rotational hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 114.
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Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR 115.
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5 (12), eaax8030 (2019)
Active role of elongation factor G in maintaining the mRNA reading frame during translation. Science Advances 116.
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33, pp. 1031 - 1043 (2019)
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset. Journal of Computer-Aided Molecular Design 117.
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Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 118.
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Manifestations of projection-induced memory: General theory and the tilted single file. Frontiers in Physics 119.
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More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 120.
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Thermodynamic control of −1 programmed ribosomal frameshifting. Nature Communications 121.
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SESCA: Predicting circular dichroism spectra from protein molecular structures. Journal of Chemical Theory and Computation 122.
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Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 123.
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The conduction pathway of potassium channels is water free under physiological conditions. Science Advances 124.
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Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 125.
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Extreme value statistics of ergodic Markov processes from first passage times in the large deviation limit. Journal of Physics A: Mathematical and Theoretical 126.
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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 127.
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116 (9), pp. 1658 - 1666 (2019)
Lipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal 128.
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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 129.
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116 (14), pp. 6594 - 6601 (2019)
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 130.
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Automated cryo-EM structure refinement using correlation-driven molecular dynamics. eLife 131.
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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 132.
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A molecular mechanism for transthyretin amyloidogenesis. Nature Communications 133.
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A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science 134.
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Molecular mechanism of polycation-induced pore formation in biomembranes. ACS Biomaterials Science and Engineering 135.
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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 136.
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GROmaρs: A GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations. Biophysical Journal 137.
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Interpretation of interfacial protein spectra with enhanced molecular simulation ensembles. Journal of Chemical Theory and Computation 138.
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Sharing data from molecular simulations. Journal of Chemical Information and Modeling 139.
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Cholesterol flip-flop in heterogeneous membranes. Journal of Chemical Theory and Computation 140.
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Identification of kinetic order parameters for non-equilibrium dynamics. The Journal of Chemical Physics 141.
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141 (2), pp. 858 - 869 (2019)
Mechanistic insights into microsecond time-scale motion of solid proteins using complementary 15N and 1H relaxation dispersion techniques. Journal of the American Chemical Society 142.
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4 (12), pp. 1708 - 1718 (2018)
Accurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science 143.
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20 (11), 112002 (2018)
Duality between relaxation and first passage in reversible Markov dynamics: Rugged energy landscapes disentangled. New Journal of Physics 144.
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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 145.
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Transient secondary and tertiary structure formation kinetics in the intrinsically disordered state of α-Synuclein from atomistic simulations. ChemPhysChem 146.
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Quantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A 147.
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The 2018 biomembrane curvature and remodeling roadmap. Journal of Physics D: Applied Physics 148.
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Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry 149.
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14 (7), pp. 3397 - 3408 (2018)
Consistent prediction of mutation effect on drug binding in HIV-1 protease using alchemical calculations. Journal of Chemical Theory and Computation 150.
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Structure determination from single molecule X-ray scattering with three photons per image. Nature Communications 151.
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Kinetics of huperzine A dissociation from acetylcholinesterase via multiple unbinding pathways. Journal of Chemical Theory and Computation 152.
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In silico assessment of the conduction mechanism of the ryanodine receptor 1 reveals previously unknown exit pathways. Scientific Reports 153.
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Microtubule assembly governed by tubulin allosteric gain in flexibility and lattice induced fit. eLife 154.
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Molecular simulations of the ribosome and associated translation factors. Current Opinion in Structural Biology 155.
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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 156.
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114 (6), pp. 1336 - 1343 (2018)
Mechanism of mechanosensitive gating of the TREK-2 potassium channel. Biophysical Journal 157.
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A single NaK channel conformation is not enough for non-selective ion conduction. Nature Communications 158.
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8 (12), pp. 2791 - 2808 (2017)
Resolving the atomistic modes of anle138b inhibitory action on peptide oligomer formation. ACS Chemical Neuroscience 159.
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Alchemical free energy calculations for nucleotide mutations in protein-DNA complexes. Journal of Chemical Theory and Computation 160.
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Molecular simulations of the ribosome and associated translation factors. arXiv, arXiv:1711.06067 (2017)
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Structural basis for polyproline-mediated ribosome stalling and rescue by the translation elongation factor EF-P. Molecular Cell 162.
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Cationic and anionic impact on the electronic structure of liquid water. Journal of Physical Chemistry Letters 163.
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Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy. Archives of Biochemistry and Biophysics 164.
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Materials nanoarchitecturing via cation-mediated protein assembly: Making limpet teeth without mineral. Advanced Materials 165.
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Temperature dependence of protein-water interactions in a gated yeast aquaporin. Scientific Reports 166.
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Quantifying non-ergodicity of anomalous diffusion with higher order moments. Scientific Reports 167.
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112 (7), pp. 1396 - 1405 (2017)
Gating charge calculations by computational electrophysiology simulations. Biophysical Journal 168.
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Engineering fatty acid synthases for directed polyketide production. Nature Chemical Biology 169.
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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 170.
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Role of pore-lining residues in defining the rate of water conduction by Aquaporin-0. Biophysical Journal 171.
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Localization and ordering of lipids around Aquaporin-0: Proteinand lipid mobility effects. Frontiers in Physiology 172.
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pmx Webserver: A user friendly interface for alchemistry. Journal of Chemical Information and Modeling 173.
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50 (8), 084001 (2017)
First passage time statistics for two-channel diffusion. Journal of Physics A: Mathematical and Theoretical 174.
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13 (1), pp. 147 - 160 (2017)
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 175.
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CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nature Methods 176.
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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 177.
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The pathway to GTPase activation of elongation factor SelB on the ribosome. Nature 178.
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6 (4), 041037 (2016)
Universal proximity effect in target search kinetics in the few-encounter limit. Physical Review X 179.
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Exploiting lipid permutation symmetry to compute membrane remodeling free energies. Physical Review Letters 180.
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Exploiting lipid permutation symmetry to compute membrane remodeling free energies. Physical Review Letters 181.
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A quantitative model for cAMP binding to the binding domain of MloK1. Biophysical Journal 182.
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Voltage dependence of conformational dynamics and subconducting states of VDAC-1. Biophysical Journal 183.
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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 184.
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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 185.
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Aquaporin 4 as a NH3 channel. Journal of Biological Chemistry 186.
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49 (36), 364001 (2016)
Active transport improves the precision of linear long distance molecular signalling. Journal of Physics A: Mathematical and Theoretical 187.
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A combined cryo-EM and molecular dynamics approach reveals the mechanism of ErmBL-mediated translation arrest. Nature Communications 188.
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Insights into the function of ion channels by computational electrophysiology simulations. Biochimica et Biophysica Acta - Biomembranes 189.
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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 190.
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Partial least squares for dependent data. Biometrika 191.
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A single predator charging a herd of prey: Effects of self volume and predator–prey decision-making. Journal of Physics A: Mathematical and Theoretical (22), 225601 (2016)
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BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffration images. Computer Physics Communications 193.
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Crystal structure of an ammonia-permeable aquaporin. PLOS Biology 194.
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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 195.
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Charge-neutral constant pH molecular dynamics simulations using a parsimonious proton buffer. Journal of Chemical Theory and Computation 196.
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A non-canonical voltage sensor controls gating in K2P K2 channels. Cell 197.
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First passage time distribution in heterogeneity controlled kinetics: Going beyond the mean first passage time. Scientific Reports 198.
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Phi29 Connector-DNA interactions govern DNA crunching and rotation, supporting the check-valve model. Biophysical Journal