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Reference and ESPF-DRF QM/MM data for bimolecular interaction energies

NIAID Data Ecosystem2026-05-02 收录

双分子相互作用能

QM/MM

数据链接：

https://zenodo.org/record/13736077 数据链接链接失效反馈

官方服务：

资源简介：

Reference QM data and ESPF-DRF QM/MM (generated with PyESPF + PySCF https://github.com/tomfay/PyESPF ) interaction energy data for a set of test bimolecular systems.

应用场景：

创建时间：

2024-09-09

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

MS_M1-Zn2DapE

计算酶学

QM/MM

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)

NIAID Data Ecosystem60

Influence of the Environment on the Oxidative Deamination of p ‑Substituted Benzylamines in Monoamine Oxidase

单胺氧化酶催化机理

QM/MM

The flavin-containing enzyme monoamine oxidase (MAO) is essential for the enzymatic decomposition of amine neurotransmitters. The exact mechanism of the oxidative deamination of amines to aldehydes by

NIAID Data Ecosystem40

QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS

QM/MM

多尺度动力学

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Me

NIAID Data Ecosystem70

Geometries (PDB files) of stationary points of mechanism of glycerol dehydration catalysed by B12-dependent and B12-independent glycerol dehydratase (GDH) calculated using QM/MM method

催化反应机理

QM/MM

We provide PDBs with Cartesian coordinates of reactant, transition states, intermediates and product of glycerol dehydration, catalysed by two different enzymes: B12-dependent and B12-independent GDH.

NIAID Data Ecosystem50

Reference and ESPF-DRF QM/MM data for bimolecular interaction energies

资源简介：

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