Computational approach to access the effect of pH variations on chiral recognition of the molecular micelles
Abstract
The goal of the research is to study the amino acid-based macromolecular assemblies that differentiate between enantiomeric drugs for their ability to serve as pseudostationary phases for electrokinetic chromatography. A major focus of the program is to explore, evaluate and develop the computational methods and protocols that will be able to effectively assess how the pH variations and sodium counterions in solution could influence: (i) the aggregation number of the macromolecular assemblies that form;(ii) the binding affinities of the drugs; (iii) the charge on the amino acids and how that influence the shape and the dynamics of the assembly including: (a) the overall shape; (b) the polarity and viscosity of the macro-assembly core; (c) the conformations of the binding site. The result will be useful for designing new macromolecular assemblies with enhanced stereo selectivity in drug binding.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 20, 2018
- Source ID
- N000141812145
Entities
People
- Yayin Fand
Organizations
- Howard University
- Office of Naval Research
- United States Navy