Publications of H. Grubmüller
All genres
Journal Article (240)
61.
Journal Article
13 (1), pp. 147 - 160 (2017)
Accurate three states model for amino acids with two chemically coupled titrating sites in explicit solvent atomistic constant pH simulations and pKa calculations. Journal of Chemical Theory and Computation 62.
Journal Article
14 (1), pp. 71 - 73 (2017)
CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nature Methods 63.
Journal Article
138 (51), pp. 16620 - 16631 (2016)
The low barrier hydrogen bond in the photoactive yellow protein: A vacuum artifact absent in the crystal and solution. Journal of the American Chemical Society 64.
Journal Article
540 (7631), pp. 80 - 85 (2016)
The pathway to GTPase activation of elongation factor SelB on the ribosome. Nature 65.
Journal Article
117 (18), 188102 (2016)
Exploiting lipid permutation symmetry to compute membrane remodeling free energies. Physical Review Letters 66.
Journal Article
117 (18), 188102 (2016)
Exploiting lipid permutation symmetry to compute membrane remodeling free energies. Physical Review Letters 67.
Journal Article
111 (8), pp. 1668 - 1678 (2016)
A quantitative model for cAMP binding to the binding domain of MloK1. Biophysical Journal 68.
Journal Article
7, 12026 (2016)
A combined cryo-EM and molecular dynamics approach reveals the mechanism of ErmBL-mediated translation arrest. Nature Communications 69.
Journal Article
201, pp. 159 - 166 (2016)
BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffration images. Computer Physics Communications 70.
Journal Article
12 (3), pp. 1040 - 1051 (2016)
Charge-neutral constant pH molecular dynamics simulations using a parsimonious proton buffer. Journal of Chemical Theory and Computation 71.
Journal Article
110 (2), pp. 455 - 469 (2016)
Phi29 Connector-DNA interactions govern DNA crunching and rotation, supporting the check-valve model. Biophysical Journal 72.
Journal Article
198, pp. 169 - 178 (2016)
NuSol: Numerical solver for the 3D stationary nuclear Schrödinger equation. Computer Physics Communications 73.
Journal Article
10 (11), e0143399 (2015)
Role of structural dynamics at the receptor G protein interface for signal transduction. PLOS One 74.
Journal Article
11 (11), pp. 5513 - 5524 (2015)
Structural ensembles of intrinsically disordered proteins depend strongly on force field: A comparison to experiment. Journal of Chemical Theory and Computation 75.
Journal Article
98 (4), pp. 743 - 759 (2015)
PspF-binding domain PspA1-144 and the PspA·F complex: New insights into the coiled-coil-dependent regulation of AAA+ proteins. Molecular Microbiology 76.
Journal Article
36 (26), pp. 1990 - 2008 (2015)
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. Journal of Computational Chemistry 77.
Journal Article
43 (14), pp. 6747 - 6760 (2015)
Dynamic contact network between ribosomal subunits enables rapid large-scale rotation during spontaneous translocation. Nucleic Acids Research 78.
Journal Article
31 (15), pp. 2583 - 2585 (2015)
do_x3dna: A tool to analyze structural fluctuations of dsDNA or dsRNA from molecular dynamics simulations. Bioinformatics 79.
Journal Article
109 (2), pp. 277 - 286 (2015)
MD simulations and FRET reveal an environment: Sensitive conformational plasticity of Importin-beta. Biophysical Journal 80.
Journal Article
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. arXiv, 1507.00898v1 (2015)