QUantum Applications In Liquids (Quail)
Chemoinformatics + Quail
= chemical intelligence
01 / Predictive
Quail technology treats molecular states and their environment on equal footing. As a result, the state broadening and energy shifts are 100% consistent with the chemical environment. Environmental factors (e.g. temperature, pressure, humidity, solvent type etc.) reflect back on the molecule.
02 / General
The Quail modeling tool accepts any structure setup and any Hamiltonian that describes the molecule, the solvent and their interaction. Any first principles functional is compatible with the Quail approach.
In that sense, any kind of molecule and any kind solvent and solvent condition can be modeled with Quail.
03 / Fast
The Quail modeling tool solves molecular nonequilibrium Green's functions with recently developed recursive algorithms. Adaptive mesh algorithms and complex contour integrals ensure that the computations are limited to the essentials. Users are allowed to customize focal points of calculations.
About Quail Modeling
Including the dynamic interaction of molecules with their environments is key to reliably predicting chemical reactions, formulation of drug molecules, solvation energies, etc. Quail Modeling offers a tool to simulate molecules including all environmental aspects. Such reliable predictions will cut costs of chemical and pharmaceutical R&D.
Quail modeling introduces the nonequilibrium Green's function method into predictive molecule modeling. This method is well established in physics and nanodevice engineering for handling dynamic environments most consistently and to predict nano-system properties most accurately.
Quail Modeling LLC, 3229 Edgerton street, West Lafayette, IN, USA