Author ORCID Identifier
Document Type
Article
Publication Date
7-8-2014
Abstract
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.
Publication Title
Scientific Reports
Grant
DE-SC008176; DE-SC008068
Funder
U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
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.
https://commons.case.edu/facultyworks/13