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Orozco, M.; Luque, F. J. Theoretical methods for the description of the solvent effect in biomolecular systems. Chem. Rev., 2000, 100, 4187-4225.

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Article

Some Critical Aspects of Molecular Interactions Between Drugs and Receptors

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


American Journal of Modeling and Optimization. 2014, Vol. 2 No. 4, 84-102
DOI: 10.12691/ajmo-2-4-1
Copyright © 2014 Science and Education Publishing

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.

Correspondence to: María  J. R. Yunta, Departamento de Química Orgánica I, Facultad de Química, Universidad Complutense, Madrid, Spain. Email: mjryun@ucm.es

Abstract

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.

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