Direct EPR Detection of a Hydrogen-Bonded Complex between a Semiquinone Radical Anion and a Protonated Amino Acid, and Electron Transfer Driven by Hydrogen Bonding

2007 ◽  
Vol 46 (19) ◽  
pp. 3553-3555 ◽  
Author(s):  
Junpei Yuasa ◽  
Shunsuke Yamada ◽  
Shunichi Fukuzumi
Keyword(s):  
Electron Transfer ◽  
Hydrogen Bonding ◽  
Amino Acid ◽  
Radical Anion ◽  
Semiquinone Radical ◽  
Protonated Amino Acid ◽  
Semiquinone Radical Anion ◽  
Hydrogen Bonded

CAN SEMIEMPIRICAL QUANTUM MODELS CALCULATE THE BINDING ENERGY OF HYDROGEN BONDING FOR BIOLOGICAL SYSTEMS?

2009 ◽  
Vol 08 (04) ◽  
pp. 691-711 ◽  
Author(s):  
FENG FENG ◽  
HUAN WANG ◽  
WEI-HAI FANG ◽  
JIAN-GUO YU
Keyword(s):  
Hydrogen Bonding ◽  
Amino Acid ◽  
Amino Acid Residue ◽  
Density Functional ◽  
Biological Systems ◽  
Binding Energies ◽  
Semiempirical Model ◽  
Hydrogen Bonded Systems ◽  
High Level ◽  
Hydrogen Bonded

A modified semiempirical model named RM1BH, which is based on RM1 parameterizations, is proposed to simulate varied biological hydrogen-bonded systems. The RM1BH is formulated by adding Gaussian functions to the core–core repulsion items in original RM1 formula to reproduce the binding energies of hydrogen bonding of experimental and high-level computational results. In the parameterizations of our new model, 35 base-pair dimers, 18 amino acid residue dimers, 14 dimers between a base and an amino acid residue, and 20 other multimers were included. The results performed with RM1BH were compared with experimental values and the benchmark density-functional (B3LYP/6-31G**/BSSE) and Möller–Plesset perturbation (MP2/6-31G**/BSSE) calculations on various biological hydrogen-bonded systems. It was demonstrated that RM1BH model outperforms the PM3 and RM1 models in the calculations of the binding energies of biological hydrogen-bonded systems by very close agreement with the values of both high-level calculations and experiments. These results provide insight into the ideas, methods, and views of semiempirical modifications to investigate the weak interactions of biological systems.

A Bowl-Shaped ortho-Semiquinone Radical Anion: Quantitative Evaluation of the Dynamic Behavior of Structural and Electronic Features

2010 ◽  
Vol 49 (36) ◽  
pp. 6333-6337 ◽  
Author(s):  
Akira Ueda ◽  
Kanako Ogasawara ◽  
Shinsuke Nishida ◽  
Tomoaki Ise ◽  
Tomohiro Yoshino ◽  
...  
Keyword(s):  
Dynamic Behavior ◽  
Quantitative Evaluation ◽  
Radical Anion ◽  
Semiquinone Radical ◽  
Semiquinone Radical Anion

scholarly journals Uno Ferro, a de novo Designed Protein, Binds Transition Metals with High Affinity and Stabilizes Semiquinone Radical Anion

2019 ◽  
Vol 25 (67) ◽  
pp. 15252-15256 ◽  
Author(s):  
Jennifer H. Yoon ◽  
Alona V. Kulesha ◽  
Zsofia Lengyel‐Zhand ◽  
Alexander N. Volkov ◽  
Joel J. Rempillo ◽  
...  
Keyword(s):  
Transition Metals ◽  
Radical Anion ◽  
De Novo ◽  
Semiquinone Radical ◽  
High Affinity ◽  
Semiquinone Radical Anion

Structure and Dynamics of Bis(triphenylphosphine)-3,6-di-tert-butyl-o-semiquinone Radical Anion Complexes of Ag+and Cu+

2003 ◽  
Vol 107 (33) ◽  
pp. 6345-6350 ◽  
Author(s):  
Rakhim R. Rakhimov ◽  
Tamika N. Hawkins ◽  
Jimmy S. Hwang ◽  
Alexander I. Prokof'ev ◽  
Aleksey I. Aleksandrov
Keyword(s):  
Radical Anion ◽  
Semiquinone Radical ◽  
Tert Butyl ◽  
Structure And Dynamics ◽  
Anion Complexes ◽  
Semiquinone Radical Anion
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