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34 (5), pp. 601 - 633 (2020)
The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design 52.
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124 (6), pp. 1115 - 1123 (2020)
Comment on "Deficiencies in molecular dynamics simulation-based prediction of protein-DNA binding free energy landscapes". The Journal of Physical Chemistry B 53.
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28 (2), pp. 215 - 222 (2020)
Structural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure 54.
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11 (4), pp. 1140 - 1152 (2020)
Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 55.
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74 (1), pp. 27 - 43 (2020)
Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR 56.
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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 57.
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10, 5366 (2019)
Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 58.
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40 (27), pp. 2418 - 2431 (2019)
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 59.
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5 (8), pp. 1468 - 1474 (2019)
Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 60.
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5 (7), eaaw6756 (2019)
The conduction pathway of potassium channels is water free under physiological conditions. Science Advances 61.
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8, e44718 (2019)
Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 62.
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40 (6), pp. 816 - 827 (2019)
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 63.
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116 (9), pp. 1658 - 1666 (2019)
Lipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal 64.
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10 (1), 925 (2019)
A molecular mechanism for transthyretin amyloidogenesis. Nature Communications 65.
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363 (6429), pp. 875 - 880 (2019)
A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science 66.
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5 (2), pp. 780 - 794 (2019)
Molecular mechanism of polycation-induced pore formation in biomembranes. ACS Biomaterials Science and Engineering 67.
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116 (3), pp. 1059 - 1064 (2019)
Conotoxin κM-RIIIJ, a tool targeting asymmetric heteromeric Kv1 channels. Proceedings of the National Academy of Sciences of the United States of America 68.
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116 (1), pp. 4 - 11 (2019)
GROmaρs: A GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations. Biophysical Journal 69.
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15 (1), pp. 698 - 707 (2019)
Interpretation of interfacial protein spectra with enhanced molecular simulation ensembles. Journal of Chemical Theory and Computation 70.
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15 (3), pp. 2064 - 2070 (2019)
Cholesterol flip-flop in heterogeneous membranes. Journal of Chemical Theory and Computation 71.
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150 (16), 164120 (2019)
Identification of kinetic order parameters for non-equilibrium dynamics. The Journal of Chemical Physics 72.
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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 73.
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4 (12), pp. 1708 - 1718 (2018)
Accurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science 74.
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122 (39), pp. 7924 - 7930 (2018)
Quantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A 75.
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10 (8), pp. 813 - 820 (2018)
Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry 76.
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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 77.
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8, 6886 (2018)
In silico assessment of the conduction mechanism of the ryanodine receptor 1 reveals previously unknown exit pathways. Scientific Reports 78.
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138-139, pp. 85 - 92 (2018)
Utilizing dipole-dipole cross-correlated relaxation for the measurement of angles between pairs of opposing CαHα-CαHα bonds in anti-parallel β-sheets. Methods 79.
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114 (6), pp. 1336 - 1343 (2018)
Mechanism of mechanosensitive gating of the TREK-2 potassium channel. Biophysical Journal 80.
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9, 717 (2018)
A single NaK channel conformation is not enough for non-selective ion conduction. Nature Communications 81.
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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 82.
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13 (12), pp. 6275 - 6289 (2017)
Alchemical free energy calculations for nucleotide mutations in protein-DNA complexes. Journal of Chemical Theory and Computation 83.
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628, pp. 81 - 91 (2017)
Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy. Archives of Biochemistry and Biophysics 84.
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7, 4016 (2017)
Temperature dependence of protein-water interactions in a gated yeast aquaporin. Scientific Reports 85.
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112 (7), pp. 1396 - 1405 (2017)
Gating charge calculations by computational electrophysiology simulations. Biophysical Journal 86.
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112 (5), pp. 953 - 965 (2017)
Role of pore-lining residues in defining the rate of water conduction by Aquaporin-0. Biophysical Journal 87.
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8, 124 (2017)
Localization and ordering of lipids around Aquaporin-0: Proteinand lipid mobility effects. Frontiers in Physiology 88.
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57 (2), pp. 109 - 114 (2017)
pmx Webserver: A user friendly interface for alchemistry. Journal of Chemical Information and Modeling 89.
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14 (1), pp. 71 - 73 (2017)
CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nature Methods 90.
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111 (6), pp. 1223 - 1234 (2016)
Voltage dependence of conformational dynamics and subconducting states of VDAC-1. Biophysical Journal 91.
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113 (37), pp. 10358 - 10363 (2016)
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 92.
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6, 33156 (2016)
An atomistic view of amyloidogenic self-assembly: Structure and dynamics of heterogeneous conformational states in the pre-nucleation phase. Scientific Reports 93.
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291 (36), pp. 19184 - 19195 (2016)
Aquaporin 4 as a NH3 channel. Journal of Biological Chemistry 94.
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1858 (7, B), pp. 1741 - 1752 (2016)
Insights into the function of ion channels by computational electrophysiology simulations. Biochimica et Biophysica Acta - Biomembranes 95.
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55 (26), pp. 7364 - 7368 (2016)
Accurate and rigorous prediction of the changes in protein free energies in a large-scale mutation scan. Angewandte Chemie-International Edition 96.
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103 (2), pp. 351 - 362 (2016)
Partial least squares for dependent data. Biometrika 97.
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14 (3), e1002411 (2016)
Crystal structure of an ammonia-permeable aquaporin. PLOS Biology 98.
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113 (12), pp. 3269 - 3274 (2016)
Allosteric switch regulates protein–protein binding through collective motion. Proceedings of the National Academy of Sciences of the United States of America 99.
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164 (5), pp. 937 - 949 (2016)
A non-canonical voltage sensor controls gating in K2P K2 channels. Cell 100.
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23 (12), pp. 2309 - 2318 (2015)
H95 is a pH-dependent gate in Aquaporin 4. Structure