Publications of B. Hess

Engin, O.; Villa, A.; Sayar, M.; Hess, B.: Driving Forces for Adsorption of Amphiphilic Peptides to the Air-Water Interface. Journal of Physical Chemistry B 114 (34), pp. 11093 - 11101 (2010)

Stueber, D.; Yu, T. Y.; Hess, B.; Kremer, K.; O'Connor, R. D.; Schaefer, J.: Chain packing in polycarbonate glasses. Journal of Chemical Physics 132 (10), 104901 (2010)

Hess, B.; Harings, J. A. W.; Rastogi, S.; van der Vegt, N. F. A.: Interaction of Water with N,N '-1,2-Ethanediyl-bis(6-hydroxy-hexanamide) Crystals: A Simulation Study. Journal of Physical Chemistry B 113 (3), pp. 627 - 631 (2009)

Hess, B.; van der Vegt, N. F. A.: Cation specific binding with protein surface charges. Proceedings of the National Academy of Sciences of the United States of America 106 (32), pp. 13296 - 13300 (2009)

Villa, A.; Hess, B.; Saint-Martin, H.: Dynamics and Structure of Ln(III)-Aqua Ions: A Comparative Molecular Dynamics Study Using ab Initio Based Flexible and Polarizable Model Potentials. Journal of Physical Chemistry B 113 (20), pp. 7270 - 7281 (2009)

Ghiringhelli, L. M.; Hess, B.; van der Vegt, N. F. A.; Delle Site, L.: Competing adsorption between hydrated peptides and water onto metal surfaces: From electronic to conformational properties. Journal of the American Chemical Society 130 (40), pp. 13460 - 13464 (2008)

Hess, B.: P-LINCS: A parallel linear constraint solver for molecular simulation. Journal of Chemical Theory and Computation 4 (1), pp. 116 - 122 (2008)

Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E.: GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation. Journal of Chemical Theory and Computation 4 (3), pp. 435 - 447 (2008)

Hess, B.; Peter, C.; Özal, T.; van der Vegt, N. F. A.: Fast-growth thermodynamic integration: Calculating excess chemical Potentials of additive molecules in polymer microstructures. Macromolecules 41 (6), pp. 2283 - 2289 (2008)

Hess, B.; van der Vegt, N. F. A.: Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A-Polycarbonate over a Broad Temperature Range. Macromolecules 41 (20), pp. 7281 - 7283 (2008)

Özal, T. A.; Peter, C.; Hess, B.; van der Vegt, N. F. A.: Modeling solubilities of additives in polymer micro structures: Single-step perturbation method based on a soft-cavity reference state. Macromolecules 41 (13), pp. 5055 - 5061 (2008)

Hess, B.; Sayar, M.; Holm, C.: Stability of hydrophobically modified poly(p-phenylenesulfonate) bundles as observed by molecular dynamics simulation. Macromolecules 40 (5), pp. 1703 - 1707 (2007)

Hess, B.; van der Vegt, N. F. A.: Solvent-averaged potentials for alkali-, earth alkali-, and alkylammonium halide aqueous solutions. The Journal of Chemical Physics 127 (23), 234508 (2007)

Hess, B.; Holm, C.; van der Vegt, N.: Modeling multibody effects in ionic solutions with a concentration dependent dielectric permittivity. Physical Review Letters 96 (14), 147801 (2006)

Hess, B.; Holm, C.; van der Vegt, N.: Osmotic coefficients of atomistic NaCl (aq) force fields. The Journal of Chemical Physics 124 (16), 164509 (2006)

Hess, B.; Leon, S.; van der Vegt, N.; Kremer, K.: Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate. Soft Matter 2 (5), pp. 409 - 414 (2006)

Hess, B.; van der Vegt, N. F. A.: Hydration thermodynamic properties of amino acid analogues: A systematic comparison of biomolecular force fields and water models. Journal of Physical Chemistry B 110 (35), pp. 17616 - 17626 (2006)

Krekeler, C.; Hess, B.; Delle Site, L.: Density functional study of ion hydration for the alkali metal ions (Li+,Na+,K+) and the halide ions (F-,Br-,Cl-). The Journal of Chemical Physics 125 (5), 054305 (2006)

Seibert, M. M.; Patriksson, A.; Hess, B.; van der Spoel, D.: Reproducible polypeptide folding and structure prediction using molecular dynamics simulations. Journal of Molecular Biology (London) 354 (1), pp. 173 - 183 (2005)

Van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C.: GROMACS: Fast, flexible, and free. Journal of Computational Chemistry 26 (16), pp. 1701 - 1718 (2005)