Publications of the Department (MPG.PuRe list)
Journal Article (25)
1.
Journal Article
119 (12), pp. 2418 - 2430 (2020)
Sequential water and headgroup merger: Membrane poration paths and energetics from MD simulations. Biophysical Journal 2.
Journal Article
Atomistic simulations of the human proteasome inhibited by a covalent ligand. arXiv, 2012.03387 (2020)
3.
Journal Article
2 (4), 043084 (2020)
Spectral theory of fluctuations in time-average statistical mechanics of reversible and driven systems. Physical Review Research 4.
Journal Article
153 (19), 194104 (2020)
Single-file diffusion in a bi-stable potential: Signatures of memory in the barrier-crossing of a tagged-particle. The Journal of Chemical Physics 5.
Journal Article
16 (11), pp. 6938 - 6949 (2020)
A GPU-accelerated fast multipole method for GROMACS: Performance and accuracy. Journal of Chemical Theory and Computation 6.
Journal Article
16 (11), p. 1237-1245 (2020)
Structural basis for antibiotic action of the B1 antivitamin 2′-methoxy-thiamine. Nature Chemical Biology 7.
Journal Article
102 (4), 043312 (2020)
Variationally derived intermediates for correlated free-energy estimates between intermediate states. Physical Review E 8.
Journal Article
125 (11), 110602 (2020)
Faster uphill relaxation in thermodynamically equidistant temperature quenches. Physical Review Letters 9.
Journal Article
9, e57589 (2020)
On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size. eLife 10.
Journal Article
16 (9), e1008132 (2020)
Microtubule instability driven by longitudinal and lateral strain propagation. PLoS Computational Biology 11.
Journal Article
7 (5), pp. 835 - 843 (2020)
The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation. IUCrJ 12.
Journal Article
49 (6), pp. 497 - 510 (2020)
How accurate is circular dichroism-based model validation? European Biophysics Journal 13.
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 14.
Journal Article
6 (30), eaba3916 (2020)
Proteasomal degradation of the intrinsically disordered protein tau at single-residue resolution. Science Advances 15.
Journal Article
16 (6), pp. 3504 - 3512 (2020)
Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation 16.
Journal Article
17, 13 (2020)
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology 17.
Journal Article
11, 2162 (2020)
Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 18.
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 19.
Journal Article
16 (4), pp. 2561 - 2569 (2020)
Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. Journal of Chemical Theory and Computation 20.
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 21.
Journal Article
28 (2), pp. 215 - 222 (2020)
Structural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure 22.
Journal Article
11 (4), pp. 1140 - 1152 (2020)
Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 23.
Journal Article
118 (1), pp. 151 - 161 (2020)
tRNA dissociation from EF-Tu after GTP hydrolysis: Primary steps and antibiotic inhibition. Biophysical Journal 24.
Journal Article
16 (1), pp. 108 - 118 (2020)
Computing spatially resolved rotational hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 25.
Journal Article
74 (1), pp. 27 - 43 (2020)
Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR Book Chapter (3)
26.
Book Chapter
Single Particle Imaging with FEL Using Photon Correlations. In: Nanoscale Photonic Imaging, pp. 435 - 455 (Eds. Salditt, T.; Egner, A.; Luke, D. R.). Springer, Cham (2020)
27.
Book Chapter
GROMEX: A scalable and versatile fast multipole method for biomolecular simulation. In: Software for Exascale Computing - SPPEXA 2016-2019, pp. 517 - 543 (Eds. Bungartz, H.-J.; Reiz, S.; Uekermann, B.; Neumann, P.; Nagel, W. E.). Springer, Cham (2020)
28.
Book Chapter
Single particle imaging with FEL using photon correlations. In: Nanoscale Photonic Imaging, pp. 435 - 455 (Eds. Salditt, T.; Egner, A.; Luke, D.). Springer, Cham (2020)
Preprint (1)
29.
Preprint
How accurate are circular dichroism based secondary structure estimates? (2020)