In this work we aim to develop and test a computational approach for systematically investigating the formation of point defects at the solid/liquid interface (see Fig. ), and their dependence on the solvent in contact with the crystal phase. The scope of our investigation is to enable large scale screening of different face/solvent combinations in order to gather dynamic information on crystalline/solution interfaces relevant in the design of the solid form of organic crystals. Here we test our approach on ibuprofen crystalline surfaces. In order to bound the parameter space of the computational study we focus on morphologically dominant crystal facets and model the nucleation of a defect on a flat, defect-free surface. This choice allows to establish a reference process and to avoid developing case studies for all possible types of surface kinks. This in turn enables the definition of a transferable protocol to compare the propensity of defect formation of different surfaces/solvent combinations.