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Title: Molecular Dynamics Studies of Proton Transport in Hydrogenase and Hydrogenase Mimics

Abstract

Protons are used throughout the biological world for a number of functions, from charge balance to energy carriers. Metalloenzymes use protons as energy carriers and control proton movement both temporally and spatially. Despite the interest and need for controlled proton movement in other systems, the scientific community has not been able to develop extensive general rules for developing synthetic proton pathways. In part this is due to the challenging nature of studying these large and complex molecules experimentally, although experiments have gleaned extensive critical insight. While computational methods are also challenging because of the large size of the molecules, they have been critical in advancing our knowledge of proton movement through pathways, but even further, they have advanced our knowledge in how protonation and proton movement is correlated with large and small scale molecular motions and electron movement. These studies often complement experimental studies but provide insight and depth simply not possible in many cases in the absence of theory. In this chapter, we will discuss advances and methods used in understanding proton movement in hydrogenases.

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1349986
Report Number(s):
PNNL-SA-114509
KC0302010
DOE Contract Number:
AC05-76RL01830
Resource Type:
Book
Resource Relation:
Related Information: Methods in Enzymology: Computational Approaches for Studying Enzyme Mechanism Part B, 578:73-101
Country of Publication:
United States
Language:
English
Subject:
Proton Transport; Electron Transport; Hydrogenases; Metalloenzyme

Citation Formats

Ginovska-Pangovska, Bojana, Raugei, Simone, and Shaw, Wendy J. Molecular Dynamics Studies of Proton Transport in Hydrogenase and Hydrogenase Mimics. United States: N. p., 2016. Web. doi:10.1016/bs.mie.2016.05.044.
Ginovska-Pangovska, Bojana, Raugei, Simone, & Shaw, Wendy J. Molecular Dynamics Studies of Proton Transport in Hydrogenase and Hydrogenase Mimics. United States. doi:10.1016/bs.mie.2016.05.044.
Ginovska-Pangovska, Bojana, Raugei, Simone, and Shaw, Wendy J. Tue . "Molecular Dynamics Studies of Proton Transport in Hydrogenase and Hydrogenase Mimics". United States. doi:10.1016/bs.mie.2016.05.044.
@article{osti_1349986,
title = {Molecular Dynamics Studies of Proton Transport in Hydrogenase and Hydrogenase Mimics},
author = {Ginovska-Pangovska, Bojana and Raugei, Simone and Shaw, Wendy J.},
abstractNote = {Protons are used throughout the biological world for a number of functions, from charge balance to energy carriers. Metalloenzymes use protons as energy carriers and control proton movement both temporally and spatially. Despite the interest and need for controlled proton movement in other systems, the scientific community has not been able to develop extensive general rules for developing synthetic proton pathways. In part this is due to the challenging nature of studying these large and complex molecules experimentally, although experiments have gleaned extensive critical insight. While computational methods are also challenging because of the large size of the molecules, they have been critical in advancing our knowledge of proton movement through pathways, but even further, they have advanced our knowledge in how protonation and proton movement is correlated with large and small scale molecular motions and electron movement. These studies often complement experimental studies but provide insight and depth simply not possible in many cases in the absence of theory. In this chapter, we will discuss advances and methods used in understanding proton movement in hydrogenases.},
doi = {10.1016/bs.mie.2016.05.044},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Aug 02 00:00:00 EDT 2016},
month = {Tue Aug 02 00:00:00 EDT 2016}
}

Book:
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