Hydrogenases are a group of enzymes that have caught the interest of researchers in
renewable energies, due to their ability to catalyze the redox reaction of hydrogen. The …

Abstract Using Monte Carlo results as a reference, a classical density functional theory
(CDFT) is shown to reliably predict the forces between two heterogeneously charged …

Under the most common experimental conditions, the adsorption of proteins to solid
surfaces is a spontaneous process that leads to a rather compact layer of randomly oriented …

An accurate force calculation with the Poisson–Boltzmann equation is challenging, as it
requires the electric field on the molecular surface. Here we present a calculation of the …

To establish a computer model for evaluating the binding affinity of phenylalkylamines
(PAAs) to T-type Ca2+ channels (TCCs), we created new homology models for both TCCs …

Adults, like children, learn by playing. With this insight in mind, I wrote this book as a non-
exhaustive and non-overambitius text that aims at introducing computational geodynamics …

We present the open source distributed software package Poisson‐Boltzmann Analytical
Method (PB‐AM), a fully analytical solution to the linearized PB equation, for molecules …

The phenomenon of localized surface plasmon resonance (LSPR) provides high sensitivity
in detecting biomolecules through shifts in resonance frequency when a target is present …

This study describes the electroanalytical determination of atropine in beverages using a
carbon paper (CP) electrode modified with Fe2O3 nanostructures. The incorporation of …

An association equilibrium model is presented in this work to illustrate the charged state of
an ion-exchange adsorbent in electrolytic solution. This semi-empirical model considers the …