Modeling the deamidation of asparagine residues via succinimide intermediates


Konuklar F. A. , AVİYENTE V., Sen T., Bahar I.

JOURNAL OF MOLECULAR MODELING, cilt.7, ss.147-160, 2001 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 7 Konu: 5
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1007/s008940100025
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Sayfa Sayıları: ss.147-160

Özet

Density functional theory (B3LYP/6-31G*) has been used to study the cyclization, deamidation and hydrolysis reactions of a model peptide. Single point energy calculations with the polarized continuum model drastically lower the activation energy for cyclization in a basic medium. Confirmation of the experimental results that cyclization is slower than deamidation in acidic media and the opposite is true in basic media has enabled us to propose mechanisms for both processes.