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

被引：42
作者：
Lange, Jurgen [1 ]
de Souza Junior, Fernando Gomes [2 ]
Nele, Marcio [3 ]
Tavares, Frederico Wanderley [3 ]
Segtovich, Iuri Soter Viana [4 ]
Queiroz da Silva, Guilherme Carnerio [5 ]
Pinto, Jose Carlos [1 ,3 ]
机构：
[1] Univ Fed Rio de Janeiro, Programa Engn Quim PEQ COPPE, Dept Engn Quim, Escola Quim, Cidade Univ, BR-21941972 Rio De Janeiro, Brazil
[2] Univ Fed Rio de Janeiro, Inst Macromol Prof Eloisa Mano IMA, Cidade Univ, BR-21941598 Rio De Janeiro, Brazil
[3] Fed Rio de Janeiro, Dept Engn Quim, Escola Quim, Cidade Univ, BR-21941972 Rio De Janeiro, Brazil
[4] Univ Fed Rio de Janeiro, TPQB, Escola Quim, Programa Posgrad Tecnol Proc Quim & Bioquim, BR-21941909 Rio De Janeiro, Brazil
[5] Univ Fed Rio de Janeiro, Inst Quim, Programa Posgrad Quim PGQu, BR-21941909 Rio De Janeiro, Brazil
来源：
MACROMOLECULAR THEORY AND SIMULATIONS | 2016年 / 25卷 / 01期
关键词：
ab-initio method; consistent valence force-field; glass transition temperature; molecular dynamics; poly(lactic-co-glycolic acid) acid; GLASS-TRANSITION TEMPERATURE; CONTROLLED DRUG-DELIVERY; IN-VITRO; HYDROLYTIC DEGRADATION; BIODEGRADABLE POLYMERS; MECHANICAL-PROPERTIES; MICROSPHERES; RELEASE; PLGA; NANOPARTICLES;
D O I：
10.1002/mats.201500049
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
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 well-parameterized.
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页码：45 / 62
页数：18
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