L. Coates

The role of Tyr34 in proton-coupled electron transfer of human manganese superoxide dismutase

This study investigates the role of Tyr34 in MnSOD catalysis using neutron diffraction, X-ray spectroscopy, and quantum chemistry calculations, revealing its impact on proton-coupled electron transfer.

Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition

The paper investigates the mechanism of product inhibition in human MnSOD by combining neutron diffraction and X-ray absorption spectroscopy to determine the atomic and electronic structures of the enzyme in different states.

The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and X-ray diffraction at room temperature

This study determines the crystal structures of SARS-CoV-2 NSP3 macrodomain using neutron and X-ray diffraction, revealing insights into its catalytic mechanism and ligand binding.

High Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Non-Covalent Inhibitor

This paper identifies a novel non-covalent inhibitor of SARS-CoV-2 main protease through high throughput virtual screening, validated by biochemical assays, X-ray crystallography, and molecular dynamics simulations.

Inhibitor Binding Modulates Protonation States in the Active Site of SARS-CoV-2 Main Protease

This study uses neutron crystallography to show that inhibitor binding changes protonation states of three histidine residues in SARS-CoV-2 Mpro, providing insights for drug design.

Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase

This study uses neutron diffraction to directly observe proton and electron transfer mechanisms in MnSOD, revealing structural changes linked to redox states.

Protonation states in SARS-CoV-2 main protease mapped by neutron crystallography

This study determines the protonation states of SARS-CoV-2 main protease using neutron crystallography, revealing a zwitterionic active site with specific charge states of key residues.

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

This study uses molecular dynamics simulations to investigate how inhibitor binding affects the protonation states of histidines in SARS-CoV-2 main protease, showing their impact on structural stability and inhibitor binding.