Science and Education Publishing American Journal of Modeling and Optimization 2333-1267 3 3 2015 10 31 How Important is to Account for Water When Modeling Biomolecular Complexes? 68 86 EN María J. R. Yunta Departamento de Química Orgánica I, Facultad de Química, Universidad Complutense, Madrid, Spain AJMO2015332 10.12691/ajmo-3-3-2 2015 7 24 2015 9 26 2015 10 29 Taking account of the presence of water molecules is sometimes crucial for free energy calculations to predict binding ability of molecules to receptors, a main subject for drug design. This mini-review seeks to identify the importance of knowing the influence of these molecules in such studies to better achieve correct predictions for drug candidates. Participation of some water molecules need to be considered in docking studies although they have been usually neglected.