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Computational Chemistry

We have combined the power of DoD high-performance computing with different molecular simulation techniques to develop methods for evaluating molecular interactions of small molecules with proteins, predicting protein structures and consequences of amino acid mutations, how proteins interact with each other, and how to model biological and chemical interactions at membranes. These methods provide the foundations for understanding chemical and biological processes involving macromolecules at the atomistic and molecular levels.

Research Projects

Membrane Systems & Antimicrobial Peptides Membrane Systems & Antimicrobial Peptides

This research models biological processes at membranes using atomistic and coarse-grained models of lipid bilayers and antimicrobial peptides.

Protein Engineering Protein Engineering

This research addresses how the structural and dynamical properties of proteins and peptides affect their behavior and biological functions.

Protein Structure Predictions Protein Structure Predictions

Predicting how different amino acid sequences adopt different structures is a key enabler in structural biology.

Small-Molecule Protein Interactions Small-Molecule Protein Interactions

Modeling how drugs and substrates bind to their protein targets allows us to select and modify compounds with improved efficacies.