MS_M1-Zn2DapE

NIAID Data Ecosystem2026-03-14 收录

计算酶学

QM/MM

数据链接：

https://data.mendeley.com/datasets/46sz8vg2mr 数据链接链接失效反馈

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资源简介：

Contains geometry files for QM/MM calculations for mixed-metal DapE enzyme (M1-Zn2DapE) and log files for Co(II)-LS substituted mixed-metal DapE enzyme (Co_LS-Zn2DapE)

创建时间：

2023-01-20

Dissecting Reaction Mechanisms and Catalytic Contributions in Flavoprotein Fumarate Reductases

酶催化机理

计算酶学

The interconversion between fumarate and succinate is fundamental to the energy metabolism of nearly all organisms. This redox reaction is catalyzed by a large family of enzymes, fumarate reductases a

Figshare2023-05-17 更新40

On the Nature of the Enzyme–Substrate Complex and the Reaction Mechanism in Human Arginase I. A Combined Molecular Dynamics and QM/MM Study

精氨酸酶催化机理

QM/MM

We present here a complete detailed theoretical analysis of l-arginine hydrolysis catalyzed by human arginase I (HARGI). Our study combines classical molecular dynamics (MD) simulations of different m

NIAID Data Ecosystem30

The Reaction Mechanism of Bovine Lens Leucine Aminopeptidase

反应机理

QM/MM

We present a quantum mechanical/molecular mechanical (QM/MM) study using the AM1 Hamiltonian and a flexible MM part on the mode of action of the bovine lens leucine aminopeptidase (blLAP), a cytosolic

NIAID Data Ecosystem20

Comparative Theoretical Study of the Ring-Opening Polymerization of Caprolactam vs Caprolactone Using QM/MM Methods

酶催化聚合机理

QM/MM

Candida antarctica lipase B (CALB) efficiently catalyzes the ring-opening polymerization of lactones to high molecular weight products in good yield. In contrast, an efficient enzymatic synthesis of p

NIAID Data Ecosystem30

Simulation of the cavity-binding site of three bacterial multicopper oxidases upon complex stabilization: interactional profile and electron transference pathways

计算酶学

分子对接

Previous studies have shown that multicopper oxidases (MCOs) oxidize organic and inorganic compounds through oxidation–reduction reactions in which three structurally and functionally arranged copper

Figshare2016-01-18 更新20

MS_M1-Zn2DapE

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