Search results
All genres
Journal Article (136)
-
1.Journal ArticleMolecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 10 (2019)
-
2.Journal ArticlePerformance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset. Journal of Computer-Aided Molecular Design (2019)
-
3.Journal ArticleMore bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 40 (27), pp. 2418 - 2431 (2019)
-
4.Journal ArticleThe conduction pathway of potassium channels is water free under physiological conditions. Science Advances 5 (7) (2019)
-
5.Journal ArticleComment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 8 (2019)
-
6.Journal ArticlePyruvate carboxylase deficiency type A and type C: Characterization of 5 novel pathogenic variants in PC and analysis of the genotype-phenotype correlation. Human Mutation 40 (6), pp. 816 - 827 (2019)
-
7.Journal ArticleLipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal 116 (9), pp. 1658 - 1666 (2019)
-
8.Journal ArticleA molecular mechanism for transthyretin amyloidogenesis. Nature Communications 10 (1) (2019)
-
9.Journal ArticleA pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science 363 (6429), pp. 875 - 880 (2019)
-
10.Journal ArticleConotoxin κM-RIIIJ, a tool targeting asymmetric heteromeric Kv1 channels. Proceedings of the National Academy of Sciences of the United States of America 116 (3), pp. 1059 - 1064 (2019)
-
11.Journal ArticleGROmaρs: A GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations. Biophysical Journal 116 (1), pp. 4 - 11 (2019)
-
12.Journal ArticleInterpretation of interfacial protein spectra with enhanced molecular simulation ensembles. Journal of Chemical Theory and Computation 15 (1), pp. 698 - 707 (2019)
-
13.Journal ArticlePredicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 5 (8), pp. 1468 - 1474 (2019)
-
14.Journal ArticleIdentification of kinetic order parameters for non-equilibrium dynamics. The Journal of Chemical Physics 150 (16), 164120 (2019)
-
15.Journal ArticleMechanistic insights into microsecond time-scale motion of solid proteins using complementary 15N and 1H relaxation dispersion techniques. Journal of the American Chemical Society 141 (2), pp. 858 - 869 (2019)
-
16.Journal ArticleAccurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science 4 (12), pp. 1708 - 1718 (2018)
-
17.Journal ArticleQuantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A 122 (39), pp. 7924 - 7930 (2018)
-
18.Journal ArticleDirect knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry 10 (8), pp. 813 - 820 (2018)
-
19.Journal ArticleConsistent prediction of mutation effect on drug binding in HIV-1 protease using alchemical calculations. Journal of Chemical Theory and Computation 14 (7), pp. 3397 - 3408 (2018)
-
20.Journal ArticleIn silico assessment of the conduction mechanism of the ryanodine receptor 1 reveals previously unknown exit pathways. Scientific Reports 8 (2018)