Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods

The five tautomers of the drug acyclovir (ACV) were determined and optimised at the MP2 and B3LYP quantum chemical levels of theory. The stability of the tautomers was correlated with different parameters. On the most stable tautomer N1 was carried out a comprehensive conformational analysis, and the whole conformational parameters (R, β, Φ, φ1, φ2, φ3, φ4… (More)

Structure of the antiviral stavudine using quantum chemical methods: complete conformational space analysis, 3D potential energy surfaces and solid state simulation

@inproceedings{AlvarezRos2014ConformationalAM,
title={Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods},
author={Margarita Clara Alvarez-Ros and Mauricio Alcolea Palafox},
booktitle={Pharmaceuticals},
year={2014}
}