Publications by authors named "S B Rempe"
Article Synopsis
- The study investigates how sulfate ligands bind to monovalent cations (Li, Na, K) in water using density functional theory, focusing on ethyl sulfate complexes.
- Without water, the most stable structure features bidentate binding of two ethyl sulfates to each cation, but with water present, the optimal binding structure varies depending on the cation type.
- The research suggests multiple binding configurations are possible due to the sulfate group's four oxygen atoms, with slight differences in free energy affecting binding dynamics in bulk solutions.
Article Synopsis
- Cation conducting channelrhodopsins (ChRs) are used in optogenetics to control cell activity with light, but understanding their ion transport mechanisms is still incomplete.
- Researchers studied the C1C2 channelrhodopsin, discovering that a specific mutation (N297D) increased calcium ion (Ca2+) permeability compared to sodium ions (Na+).
- They used experimental and computational methods to reveal that ion transport involves a unique "swinging" mechanism and identified specific binding sites that influence ion selectivity in the channel.
Nanoporous, gas-selective membranes have shown encouraging results for the removal of CO from flue gas, yet the optimal design for such membranes is often unknown. Therefore, we used molecular dynamics simulations to elucidate the behavior of CO within aqueous and ionic liquid (IL) systems ([EMIM][TFSI] and [OMIM][TFSI]), both confined individually and as an interfacial aqueous/IL system. We found that within aqueous systems the mobility of CO is reduced due to interactions between the CO oxygens and hydroxyl groups on the pore surface.
View Article and Find Full Text PDFPyrimidine has two in-plane CH(δ+)/(δ-)/CH(δ+) binding sites that are complementary to the (δ-/2δ+/δ-) quadrupole moment of CO. We recorded broadband microwave spectra over the 7.5-17.
View Article and Find Full Text PDF