Structural Characterization of Poly-l-lactic Acid (PLLA) and Poly(glycolic acid)(PGA) Oligomers

International Journal of Molecular Sciences

Tommaso Casalini¹  Filippo Rossi¹  Marco Santoro¹ 

[1] Dipartimento di Chimica, Materiali e Ingegneria Chimica “Giulio Natta”, Politecnico di Milano, Via Mancinelli 7, 20131 Milano, Italy;

关键词: DFT;    torsion potential;    force field;    molecular dynamics;    diffusion;   

DOI  :  10.3390/ijms12063857

来源: mdpi

【 摘 要 】

Structural characterization of poly-l-lactic acid (P_LLA) and poly(glycolic acid) (PGA) oligomers containing three units was carried out with an atomistic approach. Oligomer structures were first optimized through quantum chemical calculations, using density functional theory (DFT); rotational barriers concerning dihedral angles along the chain were then investigated. Diffusion coefficients of l-lactic acid and glycolic acid in pure water were estimated through molecular dynamic (MD) simulations. Monomer structures were obtained with quantum chemical computation in implicit water using DFT method; atomic charges were fitted with Restrained Electrostatic Potentials (RESP) formalism, starting from electrostatic potentials calculated with quantum chemistry. MD simulations were carried out in explicit water, in order to take into account solvent presence.

【 授权许可】

CC BY   
© 2011 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.