Novel computational methods for molecular binding studies
The predictive power of computation remains low in studies of molecular binding interactions mainly due to the poor correlation of in silico models with the real world. This is the case in drug discovery where the in vivo drug efficacy’s correlation with ligand residence time fails to be predicted by current computational methods. The EU-funded CoMMBi project aims to reshape state-of-the-art computation in molecular binding. The project will develop and apply cutting-edge computational techniques based on free-energy calculations, machine learning and multiscale molecular dynamics simulations. The predictive power of the developed approaches will be tested by elucidating the functional mechanisms of the G-protein coupled receptors, pharmacologically important membrane proteins targeted by many marketed drugs.
Fields of science
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