G-protein signaling pathways mediate communication across cell membranes. The first steps of this occur at the membrane, where upon receiving an external signal –the binding agonist ligand– membrane-embedded G-Protein Coupled Receptor adopts a conformation recognized by cytoplasmatic G protein. Whereas specialized GPCRs sense protons from extracellular milieu, thus acting as pH sensors in cells...

Most CO2 from the atmosphere is assimilated into photosynthetic organisms by ribulose 1,5-bisphosphate carboxylase-oxygenase (RuBisCO) enzyme as part of Calvin cycle. Despite its relevance and many efforts in last few decades, mechanistic picture catalytic fixation reaction still under debate. Here, we combine QM/MM molecular dynamics simulations with high-level electronic structure methods pro...

Protonation of the reactive intermediate produced in the  reaction between trimethyl phosphite and dimethyl acetylenedicarboxylate or diethyl acetylenedicarboxylate by resorcinol, 5-methylresorcinol, 2,5-dihydroxyacetophenone, 4-chloro-2-methylphenol, 4-chloro-3,5-dimethy-lphenol, 4-hydroxypyridine, 2-hydroxypyridine, 3-hydroxypyridine, or 8-hydroxyquinoline leads to vinylphosphonium salts,...

Protonation-induced conformational change of lipid tails is reported as a novel strategy to render pH-sensitive lipid amphiphiles and lipid colloids.

A triphenylamine-based benzoxazole derivative exhibits a low contrast piezofluorochromic behavior under external pressure, and a high-contrast fluorescence change induced by protonation can be observed.

Density functional theory has been used to investigate structural and electronic properties of complexes related to the resting form of the active site of vanadium haloperoxidase as a function of environment and protonation state. Results obtained by studying models of varying size and complexity highlight the influence of environment and protonation state on the structure and stability of the ...

Infrared multiple photon dissociation (IRMPD) action spectra of the protonated forms of 2'-deoxyguanosine-5'-monophosphate and guanosine-5'-monophosphate, [pdGuo+H](+) and [pGuo+H](+), are measured over the IR fingerprint and hydrogen-stretching regions using the FELIX free electron laser and an OPO/OPA laser system. Electronic structure calculations are performed to generate low-energy conform...

Ni(salphen) reduces CO 2 to via a double reduction/protonation mechanism, and the active species binds CO, only releasing stoichiometric amounts of upon exposure air. This has been confirmed in both experimental computational studies.