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. Drug delivery systems (DDS) based on poly(lactic‐co‐glycolic acid) nanoparticles including platinum complexes as oxaliplatin have been recommended for the enhancement of the efficiency in colorectal cancer treatment. The influence of different factors affecting the delivering rates of oxaliplatin in this type of DDS can be analyzed through Molecular Dynamic Simulations with the adaptation of existent force‐fields for organic molecules.