Comprehensive polarizable force field applied in compound simulations

By 17/11/2015 Uncategorized No Comments

Foldyne Research International introduces polarizable force field in molecular dynamics simulation engine
Polarization of partial charges contributes 10-20% to the total interaction energy within a molecular complex, or even more when candidate compounds and/or active sites are modeled with net charges. The innovative technology, which uses inducible multipoles and quadrupole tensors, yields a strongly enhanced accuracy in predicting the free energy of binding of the compound. The reliability of proposed chemical modifications in compounds increases and reduces the need for experimental validation in particular.

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