Zwitterionic (ZW) Conducting Gels​

Zwitterionic polymers possess motifs containing both cationic and anionic groups. This unique structure could be leveraged to develop elastic conducting gels for medical and energy applications. One key is to advance our understanding of multiscale ionic and molecular associations in the ZW conducting gels. Our group is investigating ZW conducting gels using quantum mechanical calculations and molecular dynamics simulations. 

We have found:

(a) ZW helps release ions from the trapping effect of the other solutes

(b) ZW construct a bridge to connect cations and anions 

More exciting results are coming out!

Functional Deep Eutectic Solvents (DESs)​

One big thing in chemical processes is to find suitable solvents. Organic solvents have been used widely to intensify the processes. However, many currently-used organic solvents possess negative impacts on the environment and human health. One movement is to replace these classical organic solvents with "greener" solvents. Deep eutectic solvents emerge as a family for this purpose. They can be considered as a "hydrogen-bond" version of ionic liquids. As long as the first DES was introduced in 2004, many efforts have been conducted to explore their applications in various chemical processes. These applications rely on a fundamental understanding of the molecular-level structure, dynamics and thermodynamics of DESs. Our group is investigating hydrogen-bond networks and interfaces of DESs using molecular simulations. This knowledge constructs the molecular basis for DES applications. 

We have found:

(a) There are multiple-type hydrogen bonds existing in a DES but only 1-2 dominate. 

(b) The DES-aqueous interface presents a heterogeneous hydrogen bond environment

(c) DES and water molecules form a heterogeneous solvation shell around enzymes

(d) DES pose a multiscale effect on the reactivity of lignin materials

More exciting results are coming out!

Therapeutic Protein-Peptide Fusion

Protein-peptide fusions are designed to adjust the stability and function of the original protein. One key engineering question is how to design such peptide materials that can adjust the performance of the protein just "good" enough. The answer to this question relies on a fundamental understanding of the interactions between the fusing peptide and the fused protein, and the development of an efficient design approach. Our group is investigating the fundamental interactions between fused proteins and fusing peptides and developing computational design approaches using machine learning. 

We have found 

(a) Allosteric effect of fusing peptides on fused proteins

More exciting results are coming out. 

Mutation-focused Therapy Development

The mutation of some proteins is ubiquitous in living systems. Some critical mutations may cause diseases or make the current therapy not work. We are working with our colleagues in basic medical biology and clinical researchers to understand the mechanisms of mutation-induced diseases and develop a treatment for mutation-induced therapy resistance.  

Development of neural network-based force field

A long-standing issue in molecular simulations is to balance the accurate description of molecular forces and the speed of simulations. Quantum mechanics is accurate but too slow, molecular simulations are fast but not so accurate for some complex and important systems. We are solving this issue by using the ability of machine learning algorithms to describe the complex relationship.