Publications of the Department (MPG.PuRe list)
Journal Article (31)
1.
Journal Article
11 (4), 041047 (2021)
Emergent memory and kinetic hysteresis in strongly driven networks. Physical Review X 2.
Journal Article
269, 108131 (2021)
BetheSF V2: 3-point propagator and additional external potentials. Computer Physics Communications 3.
Journal Article
104 (5), 054133 (2021)
Small-sample limit of the Bennett acceptance ratio method and the variationally derived intermediates. Physical Review E 4.
Journal Article
11 (3), 031067 (2021)
Criticality in cell adhesion. Physical Review X 5.
Journal Article
54 (35), 355601 (2021)
Time- and ensemble-average statistical mechanics of the Gaussian network model. Journal of Physics A 6.
Journal Article
266, 108022 (2021)
Implementation of a Bayesian secondary structure estimation method for the SESCA circular dichroism analysis package. Computer Physics Communications 7.
Journal Article
17 (9), pp. 5766 - 5776 (2021)
Time-lagged independent component analysis of random walks and protein dynamics. Journal of Chemical Theory and Computation 8.
Journal Article
127 (8), 080601 (2021)
Thermodynamic uncertainty relation bounds the extent of anomalous diffusion. Physical Review Letters 9.
Journal Article
433 (17), 167002 (2021)
The persistent question of potassium channel permeation mechanisms. Journal of Molecular Biology 10.
Journal Article
120, pp. 3470 - 3482 (2021)
Spatially resolved free-energy contributions of native fold and molten-globule-like Crambin. Biophysical Journal 11.
Journal Article
12, 4466 (2021)
Structural and mechanistic basis for translation inhibition by macrolide and ketolide antibiotics. Nature Communications 12.
Journal Article
264, 107931 (2021)
GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates. Computer Physics Communications 13.
Journal Article
12, 3606 (2021)
Tight docking of membranes before fusion represents a novel, metastable state with unique properties. Nature Communications 14.
Journal Article
3 (2), L022018 (2021)
Toolbox for quantifying memory in dynamics along reaction coordinates. Physical Review Research 15.
Journal Article
143 (18), pp. 6981 - 6989 (2021)
Spatiotemporal resolution of conformational changes in biomolecules by combining pulsed electron–electron double resonance spectroscopy with microsecond freeze-hyperquenching. Journal of the American Chemical Society 16.
Journal Article
4, 61 (2021)
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches. Communications Chemistry 17.
Journal Article
8 (3), pp. 421 - 430 (2021)
Structural plasticity of the selectivity filter in a nonselective ion channel. IUCrJ 18.
Journal Article
125 (17), pp. 4241 - 4261 (2021)
Challenges encountered applying equilibrium and nonequilibrium binding free energy calculations. Journal of Physical Chemistry B 19.
Journal Article
49 (7), pp. 4186 - 4195 (2021)
Choice of fluorophore affects dynamic DNA nanostructures. Nucleic Acids Research 20.
Journal Article
17 (4), pp. 2090 - 2098 (2021)
Per|Mut: Spatially resolved hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 21.
Journal Article
12 (12), pp. 3195 - 3201 (2021)
One plus one makes three: Triangular coupling of correlated amino acid mutations. Journal of Physical Chemistry Letters 22.
Journal Article
17 (3), pp. 1922 - 1930 (2021)
ATP-magnesium coordination: Protein structure-based force field evaluation and corrections. Journal of Chemical Theory and Computation 23.
Journal Article
50 (2), pp. 181 - 186 (2021)
Lipid–protein forces predict conformational changes in a mechanosensitive channel. European Biophysics Journal 24.
Journal Article
50 (2), pp. 107 - 108 (2021)
Special issue: Multicomponent lipid membranes—how molecular organisation leads to function. European Biophysics Journal 25.
Journal Article
50 (2), pp. 159 - 172 (2021)
Structure, gating and interactions of the voltage-dependent anion channel. European Biophysics Journal 26.
Journal Article
50 (2), pp. 279 - 293 (2021)
How proteins open fusion pores: insights from molecular simulations. European Biophysics Journal 27.
Journal Article
590 (7846), pp. 509 - 514 (2021)
Visualization of the mechanosensitive ion channel MscS under membrane tension. Nature 28.
Journal Article
18, pp. 156 - 164 (2021)
Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge. Nature Methods 29.
Journal Article
35 (1), pp. 49 - 61 (2021)
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software. Journal of Computer-Aided Molecular Design 30.
Journal Article
35 (1), pp. 97 - 117 (2021)
A CUDA fast multipole method with highly efficient M2L farfield evaluationfield evaluation. The International Journal of High Performance Computing Applications 31.
Journal Article
258, 107569 (2021)
BetheSF: Efficient computation of the exact tagged-particle propagator in single-file systems via the Bethe eigenspectrum. Computer Physics Communications Preprint (1)
32.
Preprint
Violation of Local Detailed Balance Despite a Clear Time-Scale Separation. (2021)