Data for "Mechanistic pathways of mercury removal from the organomercurial lyase active site"

Figshare2015-03-18 更新2026-04-29 收录

酶催化模拟

汞生物转化计算

数据链接：

https://figshare.com/articles/dataset/guppy/991852 数据链接链接失效反馈

官方服务：

资源简介：

GAMESS inputs, complete outputs, converged $VEC groups and basis set files

创建时间：

2015-03-18

Complexities of the Reaction Mechanisms of CC Double Bond Reduction in Mammalian Fatty Acid Synthase Studied with Quantum Mechanics/Molecular Mechanics Calculations

酶催化模拟

QM/MM

Mammalian fatty acid synthase is a mega-enzyme responsible for de novo fatty acid biosynthesis. NADPH-dependent enoyl reductase (ER) is one of its seven different catalytic domains. The “classical” re

NIAID Data Ecosystem90

Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations

酶催化模拟

量子力学计算

The flavoenzyme monoamine oxidase (MAO) is essential for the enzymatic decomposition of neurotransmitters. While it is commonly accepted that the rate limiting step of the reaction is the stereoselect

NIAID Data Ecosystem70

Unraveling the Enigmatic Mechanism of l‑Asparaginase II with QM/QM Calculations

酶催化模拟

计算化学

In this paper, we have studied the catalytic mechanism of l-asparaginase II computationally. The reaction mechanism was investigated using the ONIOM methodology. For the geometry optimization we used

NIAID Data Ecosystem40

Mechanism of N–N Bond Formation by Transition Metal–Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases

酶催化模拟

金属配合物反应动力学

Nitric oxide (NO) has a number of important biological functions, including nerve signaling transduction, blood pressure control, and, at higher concentrations, immune defense. A number of pathogenic

NIAID Data Ecosystem90

Thermodynamics of a μ‑oxo Dicopper(II) Complex for Hydrogen Atom Abstraction

配合物热力学

酶催化模拟

The mono-μ-hydroxo complex {[Cu(tmpa)]2-(μ-OH)}3+ (1) can undergo reversible deprotonation at −30 °C to yield {[Cu(tmpa)]2-(μ-O)}2+ (2). This species is basic with a pKa of 24.3. 2 is competent for

Figshare2017-12-15 更新50

Data for "Mechanistic pathways of mercury removal from the organomercurial lyase active site"

资源简介：

相关数据集