Professor Yuan-Ping Pang

Project Title: 
In Silico Design of Hemicarcerands for Drug Delivery

The goal of this project is to develop new hemicarcerands as molecular containers for drug delivery. Hemicarcerands can form guest•host complexes (termed hemicarceplexes) in which the guest enters or exits the cavity of the host at elevated temperature and remains in the cavity at an ambient temperature. These hemicarcerands are designed through the use of the CPK molecular model kit to physically examine the fitness of a host to a group of guests. This CPK-based design is effective in eliminating the guests that are too large to enter the host but ineffective in identifying the guests that can quickly enter and exit the host at a given temperature. These researchers are performing ab initio calculations and molecular dynamics simulations of various hemicarceplexes to identify the hemicarceplexes that permit rapid entry and exit of the guests at a given temperature. Successful completion of these calculations will lead to new hemicarcerands potentially suitable for drug delivery and provide the students of the University of Minnesota Rochester with a real-life research experience in computational chemistry.

Project Investigators

Professor Yuan-Ping Pang
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