Ricaurte Rodríguez

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A molecular modeling study on dihydrofolate reductase (DHFR) inhibitors was carried out. By combining molecular dynamics simulations with semiempirical (PM6), ab initio, and density functional theory (DFT) calculations, a simple and generally applicable procedure to evaluate the binding energies of DHFR inhibitors interacting with the human enzyme is(More)
In this work, we study the structure–activity relationship of a series of Dihydrofolate reductase inhibitors by two-dimensional quantitative activity–structure relationship and three-dimensional quantitative activity–structure relationship techniques. The two-dimensional quantitative activity–structure relationship models were developed by using two(More)
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