The STUDIA UNIVERSITATIS BABE┼×-BOLYAI issue article summary

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    STUDIA CHEMIA - Issue no. 3 / 2010  
         
  Article:   PM6 MODELING OF ALPHA HELICAL POLYPEPTIDE STRUCTURES.

Authors:  ATTILA-ZSOLT KUN, ALEXANDRU LUPAN, RADU SILAGHI-DUMITRESCU.
 
       
         
  Abstract:  

This paper presents a computational study of an alpha-Gly10 polypeptide (neutral and zwitterionic) using the PM6 semiempirical method and its variants implemented in Mopac2009 program. Statistical correlations with high level computational methods are discussed in all cases.

Keywords: glycine, alpha-helix, PM6, semiempirical calculation, optimization

 
         
     
         
         
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