Abstract
Monte Carlo simulations using the statistical perturbation theory were carried out for the guanidinium-guanidinium ion pair in water at 25 o C and 1 atm using the isothermal-isobaric (NPT) ensemble to obtain interionic potentials of mean force and to evaluate «effective» interactions in water at short distances. The system is found to be attractive with a deep and large minimum at a C...C distance of approximately 3.30 A. Our results address fundamental questions about interionic interactions in recognition processes involving like-charged binding sites. Contrary to the simple electrostatic picture, they may attract locally due to related induced solvent effects
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