May 31, 2009 · For the charged species, the effects of bundling on the hydration free energy are seen to be considerably larger than for the neutral species.
May 31, 2009 · Effects of bundling on the properties of the SPC water model. Fuhrmans, Marc; Sanders, Barbara P.; Marrink, Siewert-Jan; de Vries, Alex H ...
Effects of bundling on the properties of the SPC water model · List of references · Publications that cite this publication.
May 31, 2009 · Effects of bundling on the properties of the SPC water model. Marc Fuhrmans ф Barbara P. Sanders ф. Siewert-Jan Marrink ф Alex H. de Vries.
Apr 7, 2015 · In bundled SPC water models, the relative motion of groups of four water molecules is restrained by distance-dependent potentials.
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Jan 8, 2015 · Bundled SPC leads to an increased hydration of the active site region, more hydrogen bonds between water and catalytic triad residues, and a ...
Pronounced differences between the water models were found for the structure of a coiled-coil dimer, which is instable in bundled SPC but not in standard SPC.
Jul 13, 2016 · Difficulties that arise from such coupling have been so far bypassed with bundled AT water models, where additional harmonic bonds between ...
Aug 3, 2022 · ... Effects of bundling on the properties of the SPC water model. Theor. Chem. Acc. 2010, 125, 335–344. 10.1007/s00214-009-0590-4. [CrossRef] ...
Effects of bundling on the properties of the SPC water model. Marc Fuhrmans, Barbara P. Sanders, Siewert-Jan Marrink & Alex H. de Vries Theoretical Chemistry ...