Application of Quasi-Gaussian entropy theory to predict the properties of simple fluids and biomolecules in solution

The Quasi-Gaussian Entropy theory (QGE) is a new statistical mechanics theory (Amadei et al., J. Chem. Phys. (1996), 104, 1560-1574), that can be used to predict the physical-chemistry properties of real and simulated systems in a very wide temperature range. A new expression of the Clausius-Clapeyron equation, based on the QGE, for the evaluation of the liquid-vapor equilibrium pressure of pure liquids, was developed [1]. The new equation is able to predict the liquid-vapor equilibrium pressure curve, with high accuracy, over a large temperature range and for different fluids like water, methanol, and mercury.

The same theory was also applied to the prediction of the thermodynamic properties of a simulated Lennard-Jones fluid [2] and ions in solution [3] over a large temperature range.

Finally, we have developed a theoretical model, based on QGE theory, to study the thermodynamics of protein folding. The model is able to reproduce with high accuracy the heat capacity denaturation curve obtained from differential scanning calorimetry measurements of different proteins [4]. A complete description of the theory

In a next blog, I will give a more detailed description of the theoretical method used in these studies.

QuasiGaussianTheory image039

 

REFERENCES

  1. Amadei, D. Roccatano, M. E. F. Apol, H. J. C. Berendsen, A. Di Nola. Prediction of the liquid-vapor equilibrium pressure using the Quasi-Gaussian entropy theory. J. Chem. Phys., 105, 7022-7025 (1996).
  2. Roccatano, A. Amadei, M. E. F. Apol, A. Di Nola, H. J. C. Berendsen. Application of the quasi-Gaussian entropy theory to molecular dynamics simulations of Lennard-Jones fluids. J. Chem. Phys., 109, 6358-6363 (1998).
  3. D’Abramo, M. D’Alessandro, A. Di Nola, D. Roccatano, A. Amadei. Characterization of liquid behavior by means of local density fluctuations. J. Mol. Liq., 117, 17-21 (2005).
  4. Roccatano, A. Di Nola, A. Amadei. A theoretical model for the folding/unfolding thermodynamics of single-domain proteins, based on the quasi-Gaussian entropy theory. J. Phys. Chem. B, 108, 5756-5762 (2004).

 

About Danilo Roccatano

I have a Doctorate in chemistry at the University of Roma “La Sapienza”. I led educational and research activities at different universities in Italy, The Netherlands, Germany and now in the UK. I am fascinated by the study of nature with theoretical models and computational. For years, my scientific research is focused on the study of molecular systems of biological interest using the technique of Molecular Dynamics simulation. I have developed a server (the link is in one of my post) for statistical analysis at the amino acid level of the effect of random mutations induced by random mutagenesis methods. I am also very active in the didactic activity in physical chemistry, computational chemistry, and molecular modeling. I have several other interests and hobbies as video/photography, robotics, computer vision, electronics, programming, microscopy, entomology, recreational mathematics and computational linguistics.
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