Ontology highlight
ABSTRACT:
SUBMITTER: Gwee ESH
PROVIDER: S-EPMC6649127 | biostudies-literature | 2019 Mar
REPOSITORIES: biostudies-literature
ACS omega 20190313 3
Computational modeling was applied to far-infrared (FIR) spectra of Pt-based anticancer drugs to study the hydrolysis of these important molecules. Here, we present a study that investigates the influence of different factors-basis sets on non-Pt atoms, relativistic effective core potentials (RECPs) on the Pt atom, density functional theory (DFT) functionals, and solvation models-on the prediction of FIR spectra of two Pt-based anticancer drugs, cisplatin and carboplatin. Geometry optimizations ...[more]