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Systematic evaluation of combined automated NOE assignment and structure calculation with CYANA

Buchner, Lena ; Güntert, Peter

In: Journal of Biomolecular NMR, 2015, vol. 62, no. 1, p. 81-95

Extending the eNOE data set of large proteins by evaluation of NOEs with unresolved diagonals

Chi, Celestine ; Strotz, Dean ; Riek, Roland ; Vögeli, Beat

In: Journal of Biomolecular NMR, 2015, vol. 62, no. 1, p. 63-69

Thermal energy transport across the interface between phase change material n-heneicosane in solid and liquid phases and few-layer graphene

Chilukoti, Hari Krishna ; Zhou, Tianhang ; Ardham, Vikram Reddy ; Böhm, Michael C. ; Müller-Plathe, Florian

In: The Journal of Physical Chemistry C, 2019, vol. 123, no. 48, p. 29192–29202

Molecular dynamics simulations have been performed to investigate the mechanism of thermal energy transport at the interface between n-heneicosane in solid and liquid phases and few-layer graphene at different temperatures under two heating modes (in the “heat-matrix” mode, heat is flowing from the heated heneicosane molecules to the cooled ones through the graphene layers and in the...

Investigation of the ν2 + 2ν3 Subband in the Overtone Icosad of 13CH4 by Pulsed Supersonic Jet and Diode Laser Cavity Ring-Down Spectroscopy: Partial Rovibrational Analysis and Nuclear Spin Symmetry Conservation

Bjelobrk, Zoran ; Manca Tanner, Carine ; Quack, Martin

In: Zeitschrift für Physikalische Chemie, 2015, vol. 229, no. 10-12, p. 1575-1607

Micro-Scale Restraint Methodology for Humidity Induced Swelling Investigated by Phase Contrast X-Ray Tomography

Patera, A. ; Jefimovs, K. ; Rafsanjani, A. ; Voisard, F. ; Mokso, R. ; Derome, D. ; Carmeliet, J.

In: Experimental Mechanics, 2014, vol. 54, no. 7, p. 1215-1226

On the use of one-step perturbation to investigate the dependence of NOE-derived atom-atom distance bound violations of peptides upon a variation of force-field parameters

Lin, Zhixiong ; Oostenbrink, Chris ; van Gunsteren, Wilfred

In: European Biophysics Journal, 2014, vol. 43, no. 2-3, p. 113-119

Time-averaged order parameter restraints in molecular dynamics simulations

Hansen, Niels ; Heller, Fabian ; Schmid, Nathan ; van Gunsteren, Wilfred

In: Journal of Biomolecular NMR, 2014, vol. 60, no. 2-3, p. 169-187

Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle

Cavalli, Andrea ; Camilloni, Carlo ; Vendruscolo, Michele

In: The journal of chemical physics, 2013, vol. 138, no. 9, p. 094112

In order to characterise the dynamics of proteins, a well-established method is to incorporate experimental parameters as replica-averaged structural restraints into molecular dynamics simulations. Here, we justify this approach in the case of interproton distance information provided by nuclear Overhauser effects by showing that it generates ensembles of conformations according to the maximum...

Exact decoupling of the relativistic Fock operator

Peng, Daoling ; Reiher, Markus

In: Theoretical Chemistry Accounts, 2012, vol. 131, no. 1, p. 1-20

Temperature-controlled change of charge transport mechanisms in nonionic water-in-oil microemulsions

Eicke, Hans-Friedrich ; Hammerich, Holger

In: Colloid and Polymer Science, 2002, vol. 280, no. 3, p. 296-300