scholarly journals Role of Intact Hydrogen-Bond Networks in Multiproton-Coupled Electron Transfer

2020 ◽  
Vol 142 (52) ◽  
pp. 21842-21851
Author(s):  
Walter D. Guerra ◽  
Emmanuel Odella ◽  
Maxim Secor ◽  
Joshua J. Goings ◽  
María N. Urrutia ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Electron Transfer ◽  
Hydrogen Bond Networks

Molecular Dynamics Simulations of Water, Silica, and Aqueous Mixtures in Bulk and Confinement

2018 ◽  
Vol 232 (7-8) ◽  
pp. 1187-1225 ◽  
Author(s):  
Julian Geske ◽  
Michael Harrach ◽  
Lotta Heckmann ◽  
Robin Horstmann ◽  
Felix Klameth ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Aqueous Mixtures ◽  
Simulation Data ◽  
Hydrogen Bond Networks ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Anomalies Of Water

Abstract Aqueous systems are omnipresent in nature and technology. They show complex behaviors, which often originate in the existence of hydrogen-bond networks. Prominent examples are the anomalies of water and the non-ideal behaviors of aqueous solutions. The phenomenology becomes even richer when aqueous liquids are subject to confinement. To this day, many properties of water and its mixtures, in particular, under confinement, are not understood. In recent years, molecular dynamics simulations developed into a powerful tool to improve our knowledge in this field. Here, our simulation results for water and aqueous mixtures in the bulk and in various confinements are reviewed and some new simulation data are added to improve our knowledge about the role of interfaces. Moreover, findings for water are compared with results for silica, exploiting that both systems form tetrahedral networks.

scholarly journals Insights into role of the hydrogen bond networks in substrate recognition by UDP-GalNAc 4-epimerases

2011 ◽  
Vol 412 (2) ◽  
pp. 232-237 ◽  
Author(s):  
Veer Sandeep Bhatt ◽  
Wanyi Guan ◽  
Mengyang Xue ◽  
Huiqing Yuan ◽  
Peng George Wang
Keyword(s):  
Hydrogen Bond ◽  
Substrate Recognition ◽  
Hydrogen Bond Networks

scholarly journals Role of Dynamic Hydrogen-Bond Networks in Protein Allostery

2019 ◽  
Vol 116 (3) ◽  
pp. 498a
Author(s):  
Konstantina Karathanou ◽  
Michalis Lazaratos ◽  
Malte Siemers ◽  
Ana-Nicoleta Bondar
Keyword(s):  
Hydrogen Bond ◽  
Protein Allostery ◽  
Hydrogen Bond Networks

scholarly journals Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein

2018 ◽  
Vol 115 (24) ◽  
pp. 6129-6134 ◽  
Author(s):  
Joshua S. Kretchmer ◽  
Nicholas Boekelheide ◽  
Jeffrey J. Warren ◽  
Jay R. Winkler ◽  
Harry B. Gray ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Electron Transfer ◽  
Hydrogen Bonds ◽  
Long Range ◽  
Driving Forces ◽  
Reorganization Energy ◽  
Electronic Coupling ◽  
Hydrogen Bond Networks ◽  
Donor Acceptor ◽  
Network Of Hydrogen Bonds

We combine experimental and computational methods to address the anomalous kinetics of long-range electron transfer (ET) in mutants of Pseudomonas aeruginosa azurin. ET rates and driving forces for wild type (WT) and three N47X mutants (X = L, S, and D) of Ru(2,2′-bipyridine)2 (imidazole)(His83) azurin are reported. An enhanced ET rate for the N47L mutant suggests either an increase of the donor–acceptor (DA) electronic coupling or a decrease in the reorganization energy for the reaction. The underlying atomistic features are investigated using a recently developed nonadiabatic molecular dynamics method to simulate ET in each of the azurin mutants, revealing unexpected aspects of DA electronic coupling. In particular, WT azurin and all studied mutants exhibit more DA compression during ET (>2 Å) than previously recognized. Moreover, it is found that DA compression involves an extended network of hydrogen bonds, the fluctuations of which gate the ET reaction, such that DA compression is facilitated by transiently rupturing hydrogen bonds. It is found that the N47L mutant intrinsically disrupts this hydrogen-bond network, enabling particularly facile DA compression. This work, which reveals the surprisingly fluctional nature of ET in azurin, suggests that hydrogen-bond networks can modulate the efficiency of long-range biological ET.

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