28 citations · 42 across the 8 of their papers we have counts for
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The application of Kirkwood-Buff theory to study hydration properties of -amino acids
Z. Štefanič, B. Hribar-Lee
Protein conformational stability and function depend on non-covalent interactions that are strongly influenced by the surrounding environment. To explore protein properties, amino…
Screening of ion-ion correlations in electrolyte solutions adsorbed in charged disordered matrices: Application of replica Ornstein-Zernike equations
T. Mlakar, B. Hribar-Lee
The replica Ornstein-Zernike equations for an electrolyte adsorbed in a charged, disordered matrix were applied to a model, where both subsystems consisted of points carrying a sin…
Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study
V. Ravnik, B. Hribar-Lee, O. Pizio +1
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramole…
Cavity-ligand binding in a simple two-dimensional water model
G. Mazovec, M. Lukšič, B. Hribar-Lee
By means of Monte Carlo computer simulations in the isothermal-isobaric ensemble, we investigated the interaction of a hydrophobic ligand with the hydrophobic surfaces of various c…
Effects of translational and rotational degrees of freedom on the properties of model water
T. Mohorič, B. Hribar-Lee, V. Vlachy
Molecular dynamics simulations with separate thermostats for rotational and translational motions were used to study the effects of these degrees of freedom on the structure of wat…
Structure and thermodynamics of the primitive model electrolyte in a charged matrix: The evaluation of the Madden-Glandt approximation
M. Lukšič, B. Hribar-Lee
We compared the results of the Madden-Glandt (MG) integral equation approximation for partly-quenched systems with the commonly accepted formalism of Given and Stell (GS). The syst…
Modelling the ion-exchange equilibrium in nanoporous materials
M. Luksic, V. Vlachy, B. Hribar-Lee
Distribution of a two component electrolyte mixture between the model adsorbent and a bulk aqueous electrolyte solution was studied using the replica Ornstein-Zernike theory and th…
Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data
E. Gutiérrez-Valladares, M. Luksic, B. Millán-Malo +2
Accuracy of the mean activity coefficient expression (Hansen-Vieillefosse-Belloni equation), valid within the hypernetted chain (HNC) approximation, was tested in a wide concentrat…