Nucleic acid force fields have been shown to reproduce structural properties of DNA and RNA very well, but comparative studies with respect to thermodynamic properties are rare. As a test for thermodynamic properties, we have computed hydration free energies and chloroform-to-water partition coefficients of nucleobases using the AMBER-99, AMBER-gaff, CHARMM-27, GROMOS-45a4/53a6 and OPLS-AA forc...

In this paper, the quantum chemistry calculations related to the structural parameter of the chromite and molybdate anions and the complexes obtained from them with the glycine and alanine amino acids were performed. The calculations were carried out using HF and DFT methods and in the base series 6-31G *. Thermodynamic studies related to the formation of complexes have been considered and thei...

We develop the technique of Thermodynamic Bethe Ansatz to investigate the ground state and the spectrum in the thermodynamic limit of the staggered XXZ models proposed recently as an example of integrable ladder model. This model appeared due to staggered inhomogeneity of the anisotropy parameter ∆ and the staggered shift of the spectral parameter. We give the structure of ground states and low...

Recent theories postulate that the non-equilibrium behavior of systems experiencing jamming or structural arrest could be described by equilibrium thermodynamic concepts. If a thermodynamic framework can describe the behavior of systems far from equilibrium, then an effective temperature with a true thermodynamic meaning exists as a key parameter in characterizing the material's properties. In ...