Absolute and relative entropies from computer simulation with applications to ligand binding

Article Abstract:

A comparison between two related methods, Schlitter's formula and quasiharmonic analysis, for calculating absolute entropies from the covariance matrix of atomic fluctuations is presented using molecular dynamics (MD) simulations. It is concluded that all methods reproduce both absolute and relative translational entropies well and that representing the motion with the center of mass of the solute also gives good agreement with statistical thermodynamics.

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How to adapt scatchard plot for graphically addressing cooperativity in multicomponent self- assemblies

Article Abstract:

A graphical method is developed for the reliable detection of cooperativity in polymetallic complexes involving intra- and intermolecular complexation processes. Applications to several polymetallic helicates reveal the presence of negatively cooperative processes attributed mainly to intermetallic repulsions, in agreement with recent thermodynamics models.

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Symmetry numbers and statistical factors in self-assembly and multivalency

Article Abstract:

The symmetry number method as an easy to use and fast approach for the evaluation of statistical factors is demonstrated. The method provides an insight into the geometrical features of assemblies involving intramolecular bonds.

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