Researchers are left with the challenge of predicting how strongly a potential drug molecule will bind to its target, so ...

Precise calculations of binding free energy are pivotal in reducing the high costs and inefficiencies of drug discovery. A recent study presents PairMap, an innovative computational tool that ...

FEP calculations have had a revolutionary effect on computational chemistry. In conjunction with molecular dynamics and Monte Carlo simulations, they have enabled the calculation of free energy ...

A chemist at the University of Cincinnati has come up with a novel way to study the thermodynamic properties of molten salts, which are used in many nuclear and solar energy applications. UC College ...

Drug discovery is a costly and time-intensive process, with binding free energy calculations between the potential drug molecule and the target being crucial for reducing drug discovery costs, ...