Dataset Open Access

Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF

Robert K Szilagyi

Researcher(s)
Anna Scott

The dataset contains all relevant atomic positional coordinates for 2Fe-cluster models, and electronic wave function data (using formatted Gaussian checkpoint files) as described in the related publication (see citation below).

The version 2.0 contains additional models for [2Fe-2S] cluster linked [2Fe]F constructs.

The top folder contains "analysis.xlsx" electronic spreadsheet that summarizes all the numerical results for absolute and relative electronic energy values, internal coordinates, calculated and scaled vibrational frequencies for diatomic stretching modes. The details of developing scaled quantum forcefields as a function of level of theory and model composition are also given.
The schematic structural definitions are given in the "models.pdf" file and keys for abbreviations are provided in "symbols.txt" file.
 

This work has been supported by the U.S. Department of Energy, Office of Basic Energy Sciences grant DE-SC0005404 (to J.B.B. and E.M.S.) and the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Lab. Some aspects of the computational modeling were supported by the U.S. National Science Foundation grant CLP 1609557 (to E.M.S., R.K.S., and J.B.B.). Computations were carried out on the Hyalite High- Performance Computing System, operated and supported by University Information Technology Research Cyberinfrastructure at Montana State University.
Files (1.5 GB)
Name Size
analysis.xlsx
md5:edf878744e2cca3061fcc7156b018182 		218.6 kB Download
Model_A.zip
md5:8250f023c3115a0331505088f6917cbc 		42.0 kB Download
Model_B.zip
md5:48d3a1c2cd988ff5a65a74cad095c308 		6.1 kB Download
Model_C.zip
md5:e73f59cdae7bb4c6a9677533fe6b0f26 		9.1 kB Download
Model_D.zip
md5:952cc499c31c0af34087108e94f21528 		11.0 kB Download
Model_E.zip
md5:feae64decdc23acdf269bad0684dfd97 		7.0 kB Download
Model_F.zip
md5:36d0984952156a49850962fb3631fa09 		366.0 MB Download
Model_G.zip
md5:f2126c1f0b2c5b107a9549cf885b1b0d 		1.1 GB Download
models.pdf
md5:476d27661c20d72ec6afc22c8abe8453 		223.3 kB Download
readme.txt
md5:e989277c9dd35cf644ceae5fe85874db 		1.3 kB Download
SQM_forcefield.zip
md5:7056cabc54c0b236139aecfcadf6129a 		146.4 kB Download
symbols.txt
md5:5ed5dee853093cdfcc607d9934a31f14 		2.0 kB Download
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Publication date:
February 21, 2018
DOI:
10.5281/zenodo.1181960

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10.5281/zenodo.1181960

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Keyword(s):
density functional theory Fe-S clusters HydF maturase enzyme FeFe-hydrogenase FTIR scaled quantum mechanical force field carbonyl stretching frequencies cyanide stretching frequencies
License (for files):
Creative Commons Attribution 4.0 International

Versions

Version 2.0 10.5281/zenodo.1181960 Feb 21, 2018
Version 1.1 10.5281/zenodo.1067173 Nov 16, 2017
Version 1.0 10.5281/zenodo.1052039 Nov 16, 2017
Cite all versions? You can cite all versions by using the DOI 10.5281/zenodo.1052038. This DOI represents all versions, and will always resolve to the latest one. Read more.

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