Chem 218 Student Exit Seminar: David Reilley
Chemical Change in Protein Molecular Dynamics: Developing Computational Tools for Metal Binding and pH Sensitivity Molecular dynamics (MD) is a powerful tool to study atomic scale changes in proteins underpinning biological pathways. However, simulations traditionally sample a fixed chemical state and struggle to achieve quantitatively accurate energies, making comparisons of different chemical ensembles challenging. Hybrid […]