New liquid modeling technique predicts chemical reactions and lowers drug development costs

To reduce drug development cost a new way is developed which is more accurate & efficient for modeling molecules & chemical reactions in liquid solutions allowing the chemists to understand molecule synthesis process details. This software is developed for the need to better understand molecular reaction in liquids.

A molecule is expected to behave in a certain manner & the recent models allow us to predict its behavior in the vacuum only where the molecules are isolated.  We also know that drugs are supposed to interact with the liquid they surround like blood. Till now there is no way to predict the behavior of molecules in liquids where the drug will actually make the effect. After knowing this, the question how the molecules change on being put into the liquid surrounding them is answered.

In the quantum chemistry, modeling liquids is still a big challenge. It is still not known how to model water model &molecules model when they are dissolved. Molecules in the liquid surrounding face many disturbances for the state-of-the-art quantum models. Hence, quantum descriptions are not able to efficiently handle such intense uncertainties.

This new modeling technique elaborates the Non-Equilibrium Green Function method (NEGF) to the region of liquid quantum chemistry. It allows the chemists to calculate time-dependent non-equilibrium expectation values.

One of the main focuses of quantum chemistry is to predict the salvation energy i.e the energy change when a molecule is dissolved in a liquid. It is done by combining the quantum effects of molecules with the statistical uncertainties of a liquid environment. This explicitly can be done for any kind of liquid and dissolved molecule.