Electronic Structure, Dielectric Response, and Surface Charge Distribution of RGD (1FUV) Peptide
Author ORCID Identifier
Case School of Engineering
School of Medicine
U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering
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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Wen, Amy M.; French, Roger H.; and Steinmetz, Nicole F., "Electronic Structure, Dielectric Response, and Surface Charge Distribution of RGD (1FUV) Peptide" (2014). Faculty Scholarship. 13.