4 papers
Dummy Atom Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins
Daniel Mejia-Rodriguez, Suman Samantray, Margaret S. Cheung +1
A thermodynamic integration (TI) protocol incorporating dummy atoms is introduced to calculate free energy differences for disulfide bond formation in proteins. This method success…
PTM-Psi on the Cloud
Suman Samantray, Margot Lockwood, Amity Andersen +4
We developed an advanced computational framework to accelerate the study of the impact of post-translational modifications on protein structures and interactions (PTM-Psi) using as…
Thiol post-translational modifications modulate allosteric regulation of the OpcA-G6PDH complex through conformational gate control
Hoshin Kim, Song Feng, Pavlo Bohutskyi +5
Cyanobacteria require ultra-fast metabolic switching to maintain reducing power balance during environmental fluctuations. Glucose-6-phosphate dehydrogenase (G6PDH), catalyzing the…
Transcriptome and Redox Proteome Reveal Temporal Scales of Carbon Metabolism Regulation in Model Cyanobacteria Under Light Disturbance
Connah G. M. Johnson, Zachary Johnson, Liam S. Mackey +7
We develop a systems approach based on an energy-landscape concept to differentiate interactions involving redox activities and conformational changes of proteins and nucleic acids…