title: Structural characterization of poly-l-lactic acid (P(L)LA) and poly(glycolic acid)(PGA) oligomers.
abstract: Structural characterization of poly-l-lactic acid (P(L)LA) 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.
authors: Dipartimento di Chimica, Materiali e Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via Mancinelli 7, 20131 Milano, Italy; E-Mails: tommaso.casalini@mail.polimi.it (T.C.); filippo.rossi@mail.polimi.it (F.R.); marco.santoro@chem.polimi.it (M.S.).
authors: Tommaso
authors: T
authors: Casalini
authors: Filippo
authors: F
authors: Rossi
authors: Marco
authors: M
authors: Santoro
authors: Giuseppe
authors: G
authors: Perale
mesh_terms: D004058:Diffusion; D006016:Glycolates / Q000737:chemistry; D019344:Lactic Acid / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011091:Polyesters; D011100:Polyglycolic Acid / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D006016:Glycolates; D011091:Polyesters; D011108:Polymers; D014867:Water; C031149:glycolic acid; D011100:Polyglycolic Acid; D019344:Lactic Acid; C033616:poly(lactide)