Publications of the Department (MPG.PuRe list)
Journal Article (25)
1.
Journal Article
33 (28), pp. 2225 - 2232 (2012)
Evaluating nonpolarizable nucleic acid force fields: A systematic comparison of the nucleobases hydration free energies and water-chloroform partition coefficients. Journal of Computational Chemistry 2.
Journal Article
134 (42), pp. 17575 - 17581 (2012)
Physical origin underlying the entropy loss upon hydrophobic hydration. Journal of the American Chemical Society 3.
Journal Article
8 (10), e1002704 (2012)
Ubiquitin dynamics in complexes reveal molecular recognition mechanisms beyond induced fit and conformational selection. PLoS Computational Biology 4.
Journal Article
82 (4), pp. 711 - 718 (2012)
Efficient binding of 4/7 α-conotoxins to nicotinic α4β2 receptors is prevented by Arg185 and Pro195 in the α4 subunit. Molecular Pharmacology 5.
Journal Article
20 (9), pp. 1540 - 1549 (2012)
Beta-barrel mobility underlies closure of the voltage-dependent anion channel. Structure 6.
Journal Article
103 (4), pp. 786 - 796 (2012)
Partial least squares functional mode analysis: Application to the membrane proteins AQP1, Aqy1 and CLC-ec1. Biophysical Journal 7.
Journal Article
106 (34), pp. 13626 - 13631 (2012)
Influenza virus binds its host cell using multiple dynamic interactions. Proceedings of the National Academy of Sciences of the United States of America 8.
Journal Article
421 (2-3), pp. 390 - 416 (2012)
Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulations. Journal of Molecular Biology 9.
Journal Article
116 (29), pp. 8350 - 8357 (2012)
Molecular dynamics in principal component space. Journal of Physical Chemistry B 10.
Journal Article
7 (7), e41023 (2012)
A molecular switch driving inactivation in the cardiac K+ channel hERG. PLoS One 11.
Journal Article
8 (7), pp. 2373 - 2382 (2012)
New soft-core potential function for molecular dynamics based alchemical free energy calculations. Journal of Chemical Theory and Computation 12.
Journal Article
7 (6), e38302 (2012)
Line-tension controlled mechanism for influenza fusion. PLoS One 13.
Journal Article
7 (5), e33931 (2012)
Exploring protein dynamics space: The dynasome as the missing link between protein structure and function. PLoS One 14.
Journal Article
33 (12), pp. 1207 - 1214 (2012)
Enabling grand-canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface module. Journal of Computational Chemistry 15.
Journal Article
22 (2), pp. 187 - 196 (2012)
How SNARE molecules mediate membrane fusion: Recent insights from molecular simulations. Current Opinion in Structural Biology 16.
Journal Article
47 (4), pp. 967 - 973 (2012)
pH-based one pot synthesis of biocompatible olive shaped inorganic particles. Materials Research Bulletin 17.
Journal Article
33 (1), pp. 25 - 33 (2012)
Linear-scaling soft-core scheme for alchemical free energy calculations. Journal of Computational Chemistry 18.
Journal Article
109 (25), pp. 9887 - 9892 (2012)
Molecular driving forces defining lipid positions around aquaporin-0. Proceedings of the National Academy of Sciences of the United States of America 19.
Journal Article
14 (22), pp. 7912 - 7928 (2012)
Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations. Physical Chemistry Chemical Physics 20.
Journal Article
136 (14), 144304 (2012)
Auger spectrum of a water molecule after single and double core ionization. Journal of Chemical Physics 21.
Journal Article
109 (11), 118304 (2012)
Universal relaxation governs the nonequilibrium elasticity of biomolecules. Physical Review Letters 22.
Journal Article
103 (8), pp. 1698 - 1705 (2012)
Design of peptide-membrane interactions to modulate single-file water transport through modified gramicidin channels. Biophysical Journal 23.
Journal Article
7 (1), pp. 150 - 154 (2012)
Quantitative assessment of protein interaction with methyl-lysine analogues by hybrid computational and experimental approaches. ACS Chemical Biology 24.
Journal Article
22 (3), pp. 1112 - 1120 (2012)
Guest-host van der Waals interactions decisively affect the molecular transport in mesoporous media. Journal of Materials Chemistry 25.
Journal Article
7 (10), pp. 1775 - 1783 (2012)
Identification of selective inhibitors of the potassium channel Kv1.1–1.2(3) by high-throughput virtual screening and automated patch clamp. ChemMedChem