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    STUDIA CHEMIA - Issue no. 4 Tom II / 2017  
         
  Article:   COMPUTATIONAL INVESTIGATION OF SPECTROSCOPIC PARAMETERS IN PUTATIVE SECONDARY STRUCTURE ELEMENTS FOR POLYLACTIC ACID AND COMPARISON WITH EXPERIMENT.

Authors:  IZABELLA IRSAI, ALEXANDRU LUPAN, CORNELIA MAJDIK, RADU SILAGHI-DUMITRESCU.
 
       
         
  Abstract:  

Putative elements of secondary, tertiary and quaternary structure were examined for polylactic acid chains, attempting a parallel with secondary structure elements known from protein biology and also attempting an estimate, based on accurate atomic-level calculations, of interaction energies between polylactic acid chains. Spectroscopic parameters were predicted for all types of structure examined, in an attempt to aid our on-going efforts in synthesis and characterization of polylactic acid variants.

 

Keywords: polylactic acid, secondary structure, NMR, EPR, DFT, semiempirical

 
         
     
         
         
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