Protonation State: The state of a molecule that indicates whether it has gained or lost protons (H+ ions), which can affect its charge and reactivity. Molecular Dynamics (MD) Simulations ...

The first procedure, dynamic building of the microstate ensemble, is used to remove the redundant operations when computing microstates that share the same protonation state up to the residue that is ...

Considering both Rb + counterions as well as Na + ions allows us to investigate how different monovalent ions affect the protonation state of PAs. The free energy describing one PA-nanofiber in ...

Second, missing hydrogen atoms were added to the system according to the most probable protonation and tautomeric state at pH = 7.4 through the “Protonate 3D” tool. Lastly, each solvent, cosolvent, ...

ALBANY, N.Y. (NEWS10) — New York Governor Kathy Hochul delivered her 2025 State of the State address on Tuesday at 1 p.m. at The Egg in the Empire State Plaza. You can watch her full address in ...

TRENTON, N.J.-- New Jersey Gov. Phil Murphy held his penultimate State of the State address on Tuesday afternoon. He laid out his set of priorities before he leaves office next year, including ...

The world is changing in big ways every day. State of the World from NPR takes you where the news is happening — and explains why it matters. With bureaus spanning the globe, NPR reporters bring ...

The information necessary to complete this cycle can be obtained by decomposing a single trajectory into the ensemble desolvated receptor, ligand, and complex configurations, and computing the ...

Transition-state theory has provided the theoretical framework to explain the enormous rate accelerations of chemical reactions by enzymes. Given that proteins display large ensembles of conformations ...

Harshman said it was a "reprehensible" accusation and could file a formal complaint. State Rep. J.D. Williams, R-Lusk, says he's concerned that his fellow lawmakers aren’t considering Wyoming’s future ...

which may be due to the protonation or de-protonation of the functional groups on the surface of Cu-CQDs. Accordingly, it was demonstrated that the structure of Cu-CQDs was relatively stable and not ...