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Molecular Dynamic Simulation of Oxaliplatin Diffusion in Poly(lactic acid‐ co ‐glycolic acid). Part A: Parameterization and Validation of the Force‐Field CVFF
Author(s) -
Lange Jurgen,
de Souza Fernando Gomes,
Nele Marcio,
Tavares Frederico Wanderley,
Segtovich Iuri Soter Viana,
da Silva Guilherme Carnerio Queiroz,
Pinto José Carlos
Publication year - 2016
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201500049
Subject(s) - glycolic acid , molecular dynamics , force field (fiction) , oxaliplatin , materials science , lactic acid , ab initio , thermodynamics , chemistry , computational chemistry , colorectal cancer , organic chemistry , physics , cancer , medicine , genetics , bacteria , biology , quantum mechanics
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.