Molecular Dynamic Simulation of Oxaliplatin Diffusion in Poly(lactic acid-co -glycolic acid). Part A: Parameterization and Validation of the Force-Field CVFF

This study focuses on the estimation and validation of some interaction parameters of the Consistent Valence Force-Field (CVFF), which are required for the calculation of thermodynamic and transport properties of oxaliplatin (a colorectal anticancer drug) in poly(lactic-co-glycolic) acids (PLGAs) matrices. Our methodology to validate the parameters for PLGAs consisted on calculation of glass transition temperature and correlations between structural properties as: fractional free volume, polymer density, and cohesive energy density using Molecular dynamic simulations. For the oxaliplatin, metal-dependent and independent interaction parameters were included into CVFF and validated with an ab-initio method (RHF/LanL2DZ). The results achieved in the present work showed that the CVFF has been wellparameterized.