It will be characterized by computational data with quantitative relation to existing experiments and providing high fidelity predictions thanks to the following key features: (i) Force fields will be developed systematically based on physically well-justified models, including accurate representation of the aqueous solvent and an effective account for electronic polarization, (ii) Force field development will employ automated parameterization tools making the whole procedure much more efficient and thus feasible within a reasonable timescale, and (iii) A standard procedure for quality evaluation will be established and performed for published simulation data. All these features will benefit from the creation of databanks of MD simulations where quality control against experiments is enforced.