Nico F. A. van der Vegt

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The quality of biomolecular dynamics simulations relies critically on the force field that is used to describe the interactions between particles in the system. Force fields, which are generally parameterized using experimental data on small molecules, can only prove themselves in realistic simulations of relevant biomolecular systems. In this work, we(More)
We present a detailed study of a new, optimized coarse-grained (CG) model of polystyrene (PS) and compare it with a recently published one (Harmandaris et al., Macromolecules 2006, 39, 6708). By implementing a different mapping scheme, the new model, augmented with softer nonbonded interactions, better reproduces the local chain conformations and melt(More)
The excess free energy of small molecules in the amorphous polymers poly~ethylene! and poly~dimethylsiloxane! was calculated, using the test-particle-insertion method. The method was applied to polymer configurations obtained from molecular dynamics simulations with differently prepared initial guess configurations. It was found that the calculated(More)
Recently it has been shown, using a variety of experimental techniques, that water can be hosted in N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals. It forms stable interactions with the hydroxyl groups at the ends of the molecule, as well as with the amide groups. However, with experimental techniques one can not observe the exact hydrogen bonding(More)
A detailed understanding of the adsorption of small molecules or macromolecules to a materials surface is of importance, for example, in the context of material and biomaterial research. Classical atomistic simulations in principle provide microscopic insight in the complex entropic and enthalpic interplay at the interface. However, an application of(More)
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