Journal Article (202)
51.
Journal Article
11, 2162 (2020)
Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 52.
Journal Article
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 53.
Journal Article
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 54.
Journal Article
28 (2), pp. 215 - 222 (2020)
Structural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure 55.
Journal Article
11 (4), pp. 1140 - 1152 (2020)
Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 56.
Journal Article
74 (1), pp. 27 - 43 (2020)
Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR 57.
Journal Article
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 58.
Journal Article
10, 5366 (2019)
Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 59.
Journal Article
40 (27), pp. 2418 - 2431 (2019)
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 60.
Journal Article
5 (8), pp. 1468 - 1474 (2019)
Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 61.
Journal Article
5 (7), eaaw6756 (2019)
The conduction pathway of potassium channels is water free under physiological conditions. Science Advances 62.
Journal Article
8, e44718 (2019)
Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 63.
Journal Article
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 64.
Journal Article
116 (9), pp. 1658 - 1666 (2019)
Lipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal 65.
Journal Article
10 (1), 925 (2019)
A molecular mechanism for transthyretin amyloidogenesis. Nature Communications 66.
Journal Article
363 (6429), pp. 875 - 880 (2019)
A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science 67.
Journal Article
5 (2), pp. 780 - 794 (2019)
Molecular mechanism of polycation-induced pore formation in biomembranes. ACS Biomaterials Science and Engineering 68.
Journal Article
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 69.
Journal Article
116 (1), pp. 4 - 11 (2019)
GROmaρs: A GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations. Biophysical Journal 70.
Journal Article
15 (1), pp. 698 - 707 (2019)
Interpretation of interfacial protein spectra with enhanced molecular simulation ensembles. Journal of Chemical Theory and Computation 71.
Journal Article
15 (3), pp. 2064 - 2070 (2019)
Cholesterol flip-flop in heterogeneous membranes. Journal of Chemical Theory and Computation 72.
Journal Article
150 (16), 164120 (2019)
Identification of kinetic order parameters for non-equilibrium dynamics. The Journal of Chemical Physics 73.
Journal Article
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 74.
Journal Article
4 (12), pp. 1708 - 1718 (2018)
Accurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science 75.
Journal Article
122 (39), pp. 7924 - 7930 (2018)
Quantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A 76.
Journal Article
10 (8), pp. 813 - 820 (2018)
Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry 77.
Journal Article
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 78.
Journal Article
8, 6886 (2018)
In silico assessment of the conduction mechanism of the ryanodine receptor 1 reveals previously unknown exit pathways. Scientific Reports 79.
Journal Article
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 80.
Journal Article
114 (6), pp. 1336 - 1343 (2018)
Mechanism of mechanosensitive gating of the TREK-2 potassium channel. Biophysical Journal 81.
Journal Article
9, 717 (2018)
A single NaK channel conformation is not enough for non-selective ion conduction. Nature Communications 82.
Journal Article
8 (12), pp. 2791 - 2808 (2017)
Resolving the atomistic modes of anle138b inhibitory action on peptide oligomer formation. ACS Chemical Neuroscience 83.
Journal Article
13 (12), pp. 6275 - 6289 (2017)
Alchemical free energy calculations for nucleotide mutations in protein-DNA complexes. Journal of Chemical Theory and Computation 84.
Journal Article
628, pp. 81 - 91 (2017)
Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy. Archives of Biochemistry and Biophysics 85.
Journal Article
7, 4016 (2017)
Temperature dependence of protein-water interactions in a gated yeast aquaporin. Scientific Reports 86.
Journal Article
112 (7), pp. 1396 - 1405 (2017)
Gating charge calculations by computational electrophysiology simulations. Biophysical Journal 87.
Journal Article
112 (5), pp. 953 - 965 (2017)
Role of pore-lining residues in defining the rate of water conduction by Aquaporin-0. Biophysical Journal 88.
Journal Article
8, 124 (2017)
Localization and ordering of lipids around Aquaporin-0: Proteinand lipid mobility effects. Frontiers in Physiology 89.
Journal Article
57 (2), pp. 109 - 114 (2017)
pmx Webserver: A user friendly interface for alchemistry. Journal of Chemical Information and Modeling 90.
Journal Article
14 (1), pp. 71 - 73 (2017)
CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nature Methods 91.
Journal Article
111 (6), pp. 1223 - 1234 (2016)
Voltage dependence of conformational dynamics and subconducting states of VDAC-1. Biophysical Journal 92.
Journal Article
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 93.
Journal Article
6, 33156 (2016)
An atomistic view of amyloidogenic self-assembly: Structure and dynamics of heterogeneous conformational states in the pre-nucleation phase. Scientific Reports 94.
Journal Article
291 (36), pp. 19184 - 19195 (2016)
Aquaporin 4 as a NH3 channel. Journal of Biological Chemistry 95.
Journal Article
1858 (7, B), pp. 1741 - 1752 (2016)
Insights into the function of ion channels by computational electrophysiology simulations. Biochimica et Biophysica Acta - Biomembranes 96.
Journal Article
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 97.
Journal Article
103 (2), pp. 351 - 362 (2016)
Partial least squares for dependent data. Biometrika 98.
Journal Article
14 (3), e1002411 (2016)
Crystal structure of an ammonia-permeable aquaporin. PLOS Biology 99.
Journal Article
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 100.
Journal Article
164 (5), pp. 937 - 949 (2016)
A non-canonical voltage sensor controls gating in K2P K2 channels. Cell