Origin of the Transition State on the Free Energy Surface:  Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution

1998 ◽  
Vol 102 (42) ◽  
pp. 8202-8208 ◽  
Author(s):  
Masataka Nagaoka ◽  
Naoto Okuyama-Yoshida ◽  
Tokio Yamabe
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Proton Transfer ◽  
Transition State ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Proton Transfer Reaction ◽  
Intramolecular Proton Transfer ◽  
Free Energy Surface

Study of the N–H⋯OC proton transfer reaction in aqueous solution using classical free energy curves

2001 ◽  
Vol 265 (2) ◽  
pp. 207-215 ◽  
Author(s):  
S.Tolosa Arroyo ◽  
J.A. Sansón Martı́n ◽  
A.Hidalgo Garcı́a
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction

Effects of different substituents of methyl 5-R-salicylates on the excited state intramolecular proton transfer process

2018 ◽  
Vol 20 (6) ◽  
pp. 4208-4215 ◽  
Author(s):  
Yongqing Li ◽  
Yanzhen Ma ◽  
Yunfan Yang ◽  
Wei Shi ◽  
Ruifang Lan ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Transfer Process ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Intramolecular Proton Transfer ◽  
Hydroxyl Group ◽  
Highly Sensitive ◽  
Proton Transfer Process

The proton transfer reaction in methyl 5-R-salicylate is found to be highly sensitive to the presence of specific substituents in resonance with the hydroxyl group, leading to different fluorescence behaviors of methyl 5-R-salicylate with different substituents.

scholarly journals Sampling the Folding Transition State Ensemble in a Tube-Like Model of Protein

10.29007/ml3c ◽  
2020 ◽  
Author(s):  
Ba Hung Nguyen ◽  
Hoang Trinh Xuan
Keyword(s):  
Free Energy ◽  
Transition State ◽  
Energy Surface ◽  
Sampling Technique ◽  
Small Region ◽  
Umbrella Sampling ◽  
Free Energy Surface ◽  
State Ensemble ◽  
State Region ◽  
Transition State Ensemble

We used the tube model with Go-like potential for native contacts to study the folding transition of a designed three-helix bundle and a designed protein G-like structure. It is shown that both proteins in this model are two-state folders with a cooperative folding transition coincided with the collapse transition. We defined the transition states as protein conformations in a small region around the saddle point on a free energy surface with the energy and the conformational root-mean-square deviation (RMSD) from the native state as the coordinates. The transition state region on the free energy surface then was sampled by using the umbrella sampling technique. We show that the transition state ensemble is broad consisting of different conformations that have different folded and unfolded elements.

A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH− + D2 → HOD + D−

2020 ◽  
Vol 22 (15) ◽  
pp. 8203-8211 ◽  
Author(s):  
Lulu Li ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Reaction Mechanisms ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Proton Transfer Reaction

The reaction mechanisms of OH− + D2 → HOD + D− were first revealed by theory, based on an accurate full-dimensional PES.

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