Published on 01 January 2024

QM/MM modeling of the mechanism of the reduction of FAD by NADPH at the active site of human glutathione reductase

Bonanata, Jenner

Description

Input files for geometry optimization of stable species and transition states with tcl-ChemShell; AMBER coordinates and topologies used for QM/MM calculations; input files for reaction coordinate scan.

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Metrics

Dataset Index

1.8

FAIR Score

85%

Citations

Mentions

Metrics Over Time

Publication Details

DOI

10.60895/redata/ejdcvy

Publisher

Repositorio de datos abiertos de investigación de Uruguay

Assigned Domain

Subfield

Organic Chemistry

Field

Chemistry

Domain

Physical Sciences

Confidence Score

47%

Source

Scholar Data Model

Normalization Factors

15.38

CTw

1.00

MTw

1.00