New polarizable atomic force fields for calculation of non-bonded interactions in explicit and implicit aqueous surrounding

A new functional form is developed for the force field of non-bonded interactions. Apart from the traditional terms, this new form takes into account the molecular partial charge-induced polarization of all atoms of the interacting molecules and the surrounding solvent. In the frames of this unified functional form of the force field, the parameters of all non-bonded interactions are optimized for both explicit (in the force field PFFsubl) and implicit (in the force field PFFsol) presentation of the aqueous surrounding. With optimized parameters of the both developed fields, the correlation coefficient between calculated and experimentally determined strengths of cohesion of molecules in crystals is 93 – 95%, both in the vacuum and in the implicitly determined aqueous surrounding.