Sentence examples for thermodynamic integration from inspiring English sources

We have shown in this paper that the computational requirements for integrating full codon models in a thermodynamic integration framework for model comparison increase drastically.

The Helmholtz free energy of the microconfigurations are calculated using the thermodynamic integration method.

Comparisons between the new weighted residual methods, thermodynamic integration, and WHAM are performed.

The hydration free energy is calculated using the thermodynamic integration technique.

The first term, the free energy of translocation, is calculated using thermodynamic integration (TI) by transforming the bound Na+ into a water molecule while transforming another water molecule into a Na+ ion in the bulk.

The chemical potential of water is calculated using the thermodynamic integration method to estimate the equilibrium swelling (ES) point.

We used Thermodynamic Integration to determine energetic barriers to face-to-face and sliding pre-determined aggregational paths.

For water, we combined the polarized continuum model (PCM) and free energy perturbation (FEP) (finite difference thermodynamic integration, FDTI) methods.

thermodynamic integration.

Our techniques have been applied to multiple test systems and compare favourably to thermodynamic integration simulations and experimental data.

We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations.