Kanamycin B dioxygenase (KanJ) reaction mechanism

Mendeley Data2020-07-06 更新2026-04-09 收录

酶催化机理计算

密度泛函理论

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Kanamycin B dioxygenase (KanJ) reaction mechanism modelled by Density Functional Theory (DFT)

创建时间：

2020-07-06

Materials Data on TaCo2N3 by Materials Project

材料科学

密度泛函理论

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For

DataCite Commons2021-02-04 更新90

Density Functional Theory-Based Prediction of the Formation Constants of Complexes of Ammonia in Aqueous Solution: Indications of the Role of Relativistic Effects in the Solution Chemistry of Gold(I)

密度泛函理论

溶液化学

A prediction of the formation constants (log K1) for complexes of metal ions with a single NH3 ligand in aqueous solution, using quantum mechanical calculations, is reported. ΔG values at 298 K in the

NIAID Data Ecosystem60

The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis

酶催化机理计算

次生代谢工程

Electronic energies, entropies, enthalpies, Gibbs free energies, and lowest frequencies of the QM-calculated structures (QM_Energies.xlsx). Gaussian 16 input and output files, and optimized geometri

NIAID Data Ecosystem40

JVASP-601.zip

材料科学

密度泛函理论

JARVIS-DFT data test

DataCite Commons2021-06-30 更新70

Stable and accurate orbital-free density functional theory powered by machine learning

密度泛函理论

机器学习辅助化学

Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While d

NIAID Data Ecosystem50

Kanamycin B dioxygenase (KanJ) reaction mechanism

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