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Open AccessArticle

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

Dipartimento di Chimica, Materiali e Ingegneria Chimica ―Giulio Natta‖, Politecnico di Milano, Via Mancinelli 7, 20131 Milano, Italy
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Int. J. Mol. Sci. 2011, 12(6), 3857-3870; https://doi.org/10.3390/ijms12063857
Received: 5 May 2011 / Revised: 30 May 2011 / Accepted: 3 June 2011 / Published: 10 June 2011
(This article belongs to the Special Issue Biodegradability of Materials in Biomedical Applications 2011)
Structural characterization of poly-L-lactic acid (PLLA) 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 View Full-Text
Keywords: DFT; torsion potential; force field; molecular dynamics; diffusion DFT; torsion potential; force field; molecular dynamics; diffusion
MDPI and ACS Style

Casalini, T.; Rossi, F.; Santoro, M.; Perale, G. Structural Characterization of Poly-L-lactic Acid (PLLA) and Poly(glycolic acid)(PGA) Oligomers. Int. J. Mol. Sci. 2011, 12, 3857-3870.

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