American Journal of Modeling and Optimization
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American Journal of Modeling and Optimization. 2014, 2(4), 84-102
DOI: 10.12691/ajmo-2-4-1
Open AccessReview Article

Some Critical Aspects of Molecular Interactions Between Drugs and Receptors

María J. R. Yunta1,

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

Pub. Date: October 19, 2014

Cite this paper:
María J. R. Yunta. Some Critical Aspects of Molecular Interactions Between Drugs and Receptors. American Journal of Modeling and Optimization. 2014; 2(4):84-102. doi: 10.12691/ajmo-2-4-1


Protonation states are 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 pH in such studies to better achieve correct predictions for drug candidates. Protonation states, for both proteins and drugs, need to be considered in docking studies although they have been usually neglected.

molecular modeling protonation state computer aided drug design

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