Bioquímica e Farmacologia: Acesso Aberto
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Theoretical Calculations on the Conformational/Tautomeric Equilibria for Small Molecules in Solution

Peter I Nagy

The prevailing conformation and/or tautomeric form of a species may affect the product in chemical reactions. Determination of the predominant ligand structure is also important in theoretical drug design, where the goal is finding the best fit between the structurally flexible ligand and the receptor. The present review surveys the computational problems encountered in structure determination of small organic molecules in solution. The discussed issues include the method of the geometry optimization, the needed level of theory and basis set, choice of the modeling parameters, and the determination of the relative standard chemical potentials for estimating the equilibrium constant in relation to the molar concentration of the participants through the chemical transformation.