Publications of Nico F. A. van der Vegt
All genres
Journal Article (57)
2009
Journal Article
11 (12), pp. 2077 - 2086 (2009)
Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation. Physical Chemistry Chemical Physics
Journal Article
11 (12), pp. 2068 - 2076 (2009)
Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model. Physical Chemistry Chemical Physics 2008
Journal Article
130 (40), pp. 13460 - 13464 (2008)
Competing adsorption between hydrated peptides and water onto metal surfaces: From electronic to conformational properties. Journal of the American Chemical Society
Journal Article
41 (6), pp. 2283 - 2289 (2008)
Fast-growth thermodynamic integration: Calculating excess chemical Potentials of additive molecules in polymer microstructures. Macromolecules
Journal Article
41 (20), pp. 7281 - 7283 (2008)
Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A-Polycarbonate over a Broad Temperature Range. Macromolecules
Journal Article
17 (7-8), pp. 393 - 402 (2008)
Molecular Simulation Via Connectivity-altering Monte Carlo and Scale-jumping Methods: Application to Amorphous Polystyrene. Macromolecular Theory and Simulations
Journal Article
17 (6), pp. 290 - 300 (2008)
Equilibration and Deformation of Amorphous Polystyrene: Scale-jumping Simulational Approach. Macromolecular Theory and Simulations
Journal Article
41 (13), pp. 5055 - 5061 (2008)
Modeling solubilities of additives in polymer micro structures: Single-step perturbation method based on a soft-cavity reference state. Macromolecules 2007
Journal Article
40 (19), pp. 7026 - 7035 (2007)
Ethylbenzene diffusion in polystyrene: United atom atomistic/coarse grained simulations and experiments. Macromolecules
Journal Article
208 (19-20), pp. 2109 - 2120 (2007)
Comparison between coarse-graining models for polymer systems: Two mapping schemes for polystyrene. Macromolecular Chemistry and Physics
Journal Article
127 (23), 234508 (2007)
Solvent-averaged potentials for alkali-, earth alkali-, and alkylammonium halide aqueous solutions. The Journal of Chemical Physics
Journal Article
3 (1), pp. 194 - 200 (2007)
Molecular thermodynamics of methane solvation in tert-butanol-water mixtures. Journal of Chemical Theory and Computation
Journal Article
111 (27), pp. 7836 - 7842 (2007)
Solvent reorganization contributions in solute transfer thermodynamics: Inferences from the solvent equation of state. The Journal of Physical Chemistry B
Journal Article
111 (6), pp. 2631 - 2642 (2007)
Interaction of hydrated amino acids with metal surfaces: A multiscale modeling description. The Journal of Physical Chemistry C
Journal Article
105 (1), pp. 33 - 39 (2007)
Analysis of neo-pentane-urea pair potentials of mean force in aqueous urea. Molecular Physics 2006
Journal Article
39 (19), pp. 6708 - 6719 (2006)
Hierarchical modeling of polystyrene: From atomistic to coarse-grained simulations. Macromolecules
Journal Article
96 (14), 147801 (2006)
Modeling multibody effects in ionic solutions with a concentration dependent dielectric permittivity. Physical Review Letters
Journal Article
124 (16), 164509 (2006)
Osmotic coefficients of atomistic NaCl (aq) force fields. The Journal of Chemical Physics
Journal Article
2 (5), pp. 409 - 414 (2006)
Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate. Soft Matter
Journal Article
110 (35), pp. 17616 - 17626 (2006)
Hydration thermodynamic properties of amino acid analogues: A systematic comparison of biomolecular force fields and water models. Journal of Physical Chemistry B