We extended a mean-field model to proteins with all atomic detail. The all-atom mean-field model was used to calculate the dynamic and thermodynamic properties of a three-helix bundle fragment of Staphylococcal protein A (Protein Data Bank [PDB] ID 1BDD) and alpha-spectrin SH3 domain protein (PDB ID 1SHG). We show that a model with all-atomic detail provides a significantly more accurate predic...

a good understanding of adsorption equilibrium and thermodynamics is required to design and operate an adsorption process. this study was conducted to assess the adsorption percentage of pb2+ ions as a function of contact time, solution ph and temperatures, and adsorbent dosage through a series of batch experiments. the methods including zeta potentials, specific surface area measurements and t...

When spreading onto a protein microlattice living cells spontaneously acquire simple shapes determined by the lattice geometry. This suggests that, on a lattice, living cells' shapes are in thermodynamic metastable states. Using a model at thermodynamic equilibrium we are able to reproduce the observed shapes. We build a phase diagram based on two adimensional parameters characterizing essentia...

Simulation of protein folding has come a long way in five years. Notably, new quantitative comparisons with experiments for small, rapidly folding proteins have become possible. As the only way to validate simulation methodology, this achievement marks a significant advance. Here, we detail these recent achievements and ask whether simulations have indeed rendered quantitative predictions in se...

Thermodynamics and kinetics are two important scientific fields when studying chemical reactions. characterize the nature of material. Kinetics, mostly based on spectroscopy, have been used to determine reaction schemes identify intermediate species. They certainly fields, but they almost independent. In this review, our attempts elucidate protein mechanisms by monitoring thermodynamic properti...