We present our recent progress in the rational design of functionalized nanoreceptors that are rationally designed using molecular dynamics (MD) simulations integrated with experiments. These intelligent nanoreceptors are used to detect the presence of different organic analytes in solution via NMR chemosensing measurements. We show that it is possible to rationally design functionalized coating thiols that self-organize to form transient pockets in monolayer-protected gold nanoparticles (AuNPs). These may find applications for detecting small molecules such as drugs, metabolites, illegal drugs, and small molecular markers for cancer.<br/>

Progresses in molecular dynamics simulation-directed rational design of intelligent nanoreceptors for chemosensing

2019 Fall National Meeting

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