FactSage

Thermo-Calc is a powerful thermodynamic modeling software used by materials scientists and engineers to generate material properties data, gain insights about materials, understand specific observations, and answer direct questions related to a specific material and/or its processing. It includes several built-in calculators that come standard with all licenses, including the Equilibrium Calculator, Scheil Solidification Simulations, Property Model Calculator, General Model Library, Material to Material Calculator, Pourbaix Diagram Module, and Data Optimization Module (PARROT). Thermo-Calc can be expanded with several Add-on Modules and over 40 available databases, all integrated into one platform, providing a unified working environment. It allows users to calculate the state for a given thermodynamic system to obtain insights such as amounts and compositions of phases, transformation temperatures, solubility limits, driving forces for phase formation, and more.

Aurora employs quantum mechanics, thermodynamics, and an advanced continuous water model for solvation effects to calculate ligand´s binding affinities. This approach differs dramatically from scoring functions that are commonly used for binding affinity predictions. By including the entropy and aqueous electrostatic contributions in to the calculations directly, Aurora algorithms produce much more accurate and robust values of binding free energies. Interaction of a ligand with a protein is characterized by the value of binding free energy. The free energy (F) is the thermodynamic quantity that is directly related to experimentally measurable value of inhibition constant (IC50) and depends on electrostatic, quantum, aqueous solvation forces, as well as on statistical properties of interacting molecules. There are two major contributing quantities leading to non-additivity in F: 1) the electrostatic and solvation energy and 2) the entropy.