Computational Zeta Potential Prediction of Protein Structures

Daniel Grisham (Inventor), Vikas Nanda (Inventor)

Research output: Innovation


Invention Summary: Determining the stability of drug molecules or proteins in suspension is key to designing an effective therapeutic. Zeta potential was previously only estimated from experimental data. The data characterizes the interface of a molecule and its surrounding system giving the effective charge energy and ultimately, the stability of charged molecules dispersed. Researchers at Rutgers University developed a computational software for calculating zeta potential from molecular structures, reducing the cost and time for experimentation. By simulating the molecule and its conformations in solution and calculating the location of the slip plane using Gouy-Chapman-Stern EDL model, the zeta potential is calculated.  The computational tool can potentially identify ideal conditions based off of 1. structures and mutations of the molecule and 2. properties of the suspension, such as concertation, pH, temperature, ionic strength, dielectric and ionic radii. Market Applications: Drug discovery and development Industrial catalysis Bioprocessing Personal care/cosmetics Research tool Advantages: Prediction from molecular structure Calculations from slip plane Simulations of protein mutations Adjustable solution conditions Extended simulations in less than a day Intellectual Property & Development Status: Patent pending. Available for licensing and/or research collaboration.
Original languageEnglish (US)
StatePublished - Apr 2018


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