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

Abstract

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.

Atomistic Modelling of Confined Polypropylene Chains between Ferric Oxide Substrates at Melt Temperature

“…Next, the system was relaxed for another 2 ns in a NPT ensemble at 458 K and 1 atm (stage V in Figure 1). Finally, an energy minimization was performed with the Polak-Ribiere version of the CG algorithm [45]. The purpose of relaxation at high temperatures was to accelerate the molecular relaxation processes, and avoid trapping in high-energy minima [45].…”

“…Finally, an energy minimization was performed with the Polak-Ribiere version of the CG algorithm [45]. The purpose of relaxation at high temperatures was to accelerate the molecular relaxation processes, and avoid trapping in high-energy minima [45]. It should be noted that the density of the system reached a steady value of 0.737 ± 0.009 g·cm −3 in the final stage of relaxation.…”

The Design of Poly(lactide-co-glycolide) Nanocarriers for Medical Applications

“…This study also predicted that PLGA could entrap curcumin with a higher encapsulation efficiency than tripalmitin, a lipidbased carrier, and this prediction was confirmed experimentally (Metwally and Hathout, 2015). A study on the drug release of the anti-cancer drug oxaliplatin in a PLGA matrix was conducted using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) program (Lange et al, 2016). A detailed insight into PLGA "patchy particles, " which are particles made up of PLGA and lipid-polymer groups, was obtained from computational fluid dynamics, MDs and coarse grain simulations (Salvador-Morales et al, 2016).…”

Recent advances on first-principles modeling for the design of materials in CO2 capture technologies

“…These results are then used in the specific force field models such the 12-6 Lennard-Jones potential. Grand Force-Field) [114], [115]. The new force field is evaluated by its prediction of Cu-BTC crystal structures, adsorption behavior, etc.…”