Multiscale Modeling for Hydrogenases
EMSL Project ID
48430
Abstract
Hydrogen is a clean-burning fuel with high energy density and has become a target as one ecological-friendly fuel for the future. Hydrogenase proteins catalyze the reversible conversion of molecule H2 to protons and electrons by mild mechanisms. Thus, hydrogenases are prime candidates for bioengineering or biomimetic efforts in bio-fuel cells or the industrial production of "bio-hydrogen". Following up on our recent discovery, in which [NiFe] hydrogenases may be involved in a heterolytic mechanism, we propose to utilize the Cascade super-computer to characterize the enzymatic mechanism of [NiFe]-hydrogenases by determining structures, reduction potentials (Eº), and acidity constants (pKa) for the active site and surrounding residues of enzymes using multiscale modeling methods. Knowledge of their structures and catalytic mechanisms are actively being pursued toward the development of efficient synthetic catalysts for hydrogen-fueled processes. The specific aims are:Aim 1. Meta-GGA and RS functionals on active sites
Aim 2. Multiscale modeling methods on hydrogenases
Aim 3. Elucidate enzymatic mechanism
Project Details
Project type
Large-Scale EMSL Research
Start Date
2014-10-01
End Date
2016-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
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