Electronic Structure, Dielectric Response, and Surface Charge Distribution of RGD (1FUV) Peptide

نویسندگان

  • Puja Adhikari
  • Amy M. Wen
  • Roger H. French
  • V. Adrian Parsegian
  • Nicole F. Steinmetz
  • Rudolf Podgornik
  • Wai-Yim Ching
چکیده

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor.

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عنوان ژورنال:

دوره 4  شماره 

صفحات  -

تاریخ انتشار 2014