How Important is to Account for Water When Modeling Biomolecular Complexes?

eng Science and Education Publishing American Journal of Modeling and Optimization 2333-1267 2015-10-31 3 3 68 86 10.12691/ajmo-3-3-2 AJMO2015332 article How Important is to Account for Water When Modeling Biomolecular Complexes? María J. R. Yunta mjryun@ucm.es 1 Departamento de Química Orgánica I, Facultad de Química, Universidad Complutense, Madrid, Spain 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. http://pubs.sciepub.com/ajmo/3/3/2/ajmo-3-3-2.pdf molecular modeling protonation state computer aided drug design