C. J. Schofield

Substrate recognition and selectivity in SARS-CoV-2 main protease: Unveiling the role of subsite interactions through dynamical nonequilibrium molecular dynamics simulations

This study uses dynamical nonequilibrium molecular dynamics simulations to investigate how SARS-CoV-2 main protease dynamically recognizes and responds to substrate binding, revealing key conformational changes and substrate selectivity mechanisms.

ALDH1A3-acetaldehyde metabolism potentiates transcriptionalheterogeneity in melanoma

This study shows ALDH1A3 and ACSS2 coordinate acetaldehyde-acetyl-CoA metabolism with histone acetylation in melanoma, contributing to transcriptional heterogeneity and drug resistance.

Activity-based proteomics uncovers suppressed hydrolases and a neo-functionalised antibacterial enzyme at the plant-pathogen interface

The paper uses activity-based proteomics to analyze hydrolase activity in plant leaves infected with Pseudomonas syringae, identifying suppressed and activated enzymes and a neo-functionalised antibacterial enzyme.

Dynamical nonequilibrium molecular dynamics simulations identify allosteric sites and positions associated with drug resistance in the SARS-CoV-2 main protease

The paper uses D-NEMD simulations to identify allosteric sites and resistance-associated networks in SARS-CoV-2 Mpro.

Tautomer-specific deacylation and {Omega}-loop flexibility explain carbapenem-hydrolyzing, broad-spectrum activity of the KPC-2 β-lactamase

This study identifies how tautomer-specific deacylation and {Omega}-loop flexibility enable KPC-2 β-lactamase to efficiently hydrolyze carbapenems, revealing structural and energetic mechanisms for its broad-spectrum activity.

SNM1A (DCLRE1A) is required for the efficient repair of complex DNA breaks in human cells

This study shows that SNM1A is essential for repairing complex DNA breaks by removing chemically modified ends, enhancing radiation sensitivity in its absence.

Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition

This study presents crystal structures of Artemis variants and identifies a unique metal binding site, providing insights for inhibitor development.

Adipocyte-specific deletion of the oxygen-sensor PHD2 sustains elevated energy expenditure at thermoneutrality

This study shows that deleting PHD2 in adipocytes maintains BAT activity at thermoneutrality, increases energy expenditure, and identifies serum PHD2 as a biomarker for metabolic disease.

Characterisation of the SARS-CoV-2 ExoN (nsp14ExoN-nsp10) complex: implications for its role in viral genome stability and inhibitor identification

This study characterizes the SARS-CoV-2 nsp14-nsp10 complex as an RNA nuclease, identifies its role in genome stability, and discovers inhibitors targeting this complex.

Microbiome-derived metabolites reproduce the mitochondrial dysfunction and decreased insulin sensitivity observed in type 2 diabetes

The paper identifies two microbiome-derived metabolites, 3M-4-TMAB and 4-TMAP, that induce mitochondrial dysfunction and reduced insulin sensitivity in human liver cells, linking gut microbiota to type 2 diabetes.

Allosteric inhibition of the SARS-CoV-2 main protease - insights from mass spectrometry-based assays

The paper uses mass spectrometry to study SARS-CoV-2 main protease dimerization and allosteric inhibition by small molecules.