Concerted Asynchronous Proton Transfer in H-Bonding Relay Model: An Implication of Green Fluorescent Protein

Abstract

Theoretical investigations have been performed for the ground state (S 0 ) and the first excited state (S 1 ) of the hydrogen bonded green fluorescent protein (GFP) model. The potential energy surface (PESs) of S 0 was obtained by B3LYP method and that of S 1 was obtained by CIS method. Based on the relative stabilities of species and the energy barriers for the proton transfer, it was found that proton transfer could take place both under the ground state and the first excited state. As determined by the proton motions along the reaction coordinate, both the ground state proton transfer (GSPT) and the excited state proton transfer (ESPT) are considered as a concerted and asynchronous process.

Electric field effect on the ground state proton transfer in the H-bonded HBDI complex: an implication of the green fluorescent protein

“…Including the single barrier, the GSPT reaction should be a concerted and asynchronous process which has been stated in our previous study. 52 It needs to be emphasized that GSPT is a concerted process regardless of the electric eld, owing to the single barrier along the PES (for F x +25.71 and F y +25.71, the GSPT is a barrierless process and without ZPE, all of the PESs have a single barrier). It was further revealed that no intermediates exist through IRC calculations and the TSs are real with only one imaginary vibrational mode from the frequency calculations.…”

Concerted and asynchronous mechanism of ground state proton transfer in alcohol mediated 7-hydroxyquinoline

“…However, determining reaction synchronism is extremely hard for experiments, but feasible for computational calculations to obtain intrinsic insight. As we stated in a previous study [35] that the reaction takes place via single/multiple barrier without/with stable intermediates. However, synchronous process means that a chemical process takes place in a synchronous fashion.…”

A quantum chemical investigation of energetic, geometric, mechanistic, and kinetic aspects of multiple proton transfer in cyclic H2O, H2S, and H2O‐H2S clusters

“…In addition, numerous enzyme reactions, such as serine proteases [26], alcohol dehydrogenases [27], and carbonic anhydrases [28], involve MPTs. The processes can occur in either synchronous or asynchronous manner [29–31].…”

“…In addition, numerous enzyme reactions, such as serine proteases [26], alcohol dehydrogenases [27], and carbonic anhydrases [28], involve MPTs. The processes can occur in either synchronous or asynchronous manner [29][30][31].Water is a widely used model system to investigate the dynamics of MPTs in O H‧‧‧O H-bond networks. A few studies can also be found on the proton transfers in water trimers, tetramers, and pentamer in gas phase [32][33][34][35][36][37][38].…”