American Journal of Modeling and Optimization
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American Journal of Modeling and Optimization. 2015, 3(3), 68-86
DOI: 10.12691/ajmo-3-3-2
Open AccessReview Article

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

María J. R. Yunta1,

1Departamento de Química Orgánica I, Facultad de Química, Universidad Complutense, Madrid, Spain

Pub. Date: October 31, 2015

Cite this paper:
María J. R. Yunta. How Important is to Account for Water When Modeling Biomolecular Complexes?. American Journal of Modeling and Optimization. 2015; 3(3):68-86. doi: 10.12691/ajmo-3-3-2

Abstract

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.

Keywords:
molecular modeling protonation state computer aided drug design

Creative CommonsThis work is licensed under a Creative Commons Attribution 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

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