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Journal Article (149)
1.
Journal Article
Lipid–protein forces predict conformational changes in a mechanosensitive channel. European Biophysics Journal, In Press (2020)
2.
Journal Article
16 (11), p. 1237-1245 (2020)
Structural basis for antibiotic action of the B1 antivitamin 2′-methoxy-thiamine. Nature Chemical Biology 3.
Journal Article
9, e57589 (2020)
On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size. eLife 4.
Journal Article
7 (5), pp. 835 - 843 (2020)
The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation. IUCrJ 5.
Journal Article
117 (35), pp. 21014 - 21021 (2020)
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 6.
Journal Article
17, 13 (2020)
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology 7.
Journal Article
11, 2162 (2020)
Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 8.
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 9.
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 10.
Journal Article
28 (2), pp. 215 - 222 (2020)
Structural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure 11.
Journal Article
11 (4), pp. 1140 - 1152 (2020)
Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 12.
Journal Article
74 (1), pp. 27 - 43 (2020)
Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR 13.
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 14.
Journal Article
10, 5366 (2019)
Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 15.
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 16.
Journal Article
5 (8), pp. 1468 - 1474 (2019)
Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 17.
Journal Article
5 (7), eaaw6756 (2019)
The conduction pathway of potassium channels is water free under physiological conditions. Science Advances 18.
Journal Article
8, e44718 (2019)
Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 19.
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 20.
Journal Article
116 (9), pp. 1658 - 1666 (2019)
Lipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal