The range of RMSD and <i>R</i><sub>g</sub> for the region around the global minimum.

NIAID Data Ecosystem2026-03-09 收录

数据链接：

https://figshare.com/articles/dataset/The_range_of_RMSD_and_i_R_i_sub_g_sub_for_the_region_around_the_global_minimum_/2590927 数据链接链接失效反馈

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资源简介：

The range of RMSD and Rg for the region around the global minimum.

创建时间：

2016-02-18

MARCEL

分子构象分析

药物设计

MARCEL是由加州大学洛杉矶分校等机构创建的分子构象集合学习基准数据集，包含四个子数据集，覆盖了包括有机催化剂和过渡金属催化剂在内的化学多样性分子和反应级别的属性。数据集通过密度泛函理论（DFT）计算，强调了构象集合的热力学平均属性。MARCEL旨在全面评估从构象集合中学习分子属性的潜力，并提出了两个明确的构象集合学习策略，以改善3D分子表示学习模型的性能。该数据集的应用领域包括分子属性预测和新

arXiv2023-09-30 更新240

Dataset for "Ceramides disrupt hexokinase HKI-VDAC complex assembly and modulate channel tilting"

蛋白质相互作用模拟

分子构象分析

Dataset for "Ceramides disrupt hexokinase HKI-VDAC complex assembly and modulate channel tilting". Includes the starting configurations, plumed and index files for restrained simulations and tilt mea

Zenodo2026-04-20 更新40

Data from: Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1. Structural and molecular modeling studies

抗生素转化产物

分子构象分析

Nystatin A 1 , a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonisati

WILEY2016-07-14 更新20

tris(2,2,2-trifluoroethyl) borate, gauche,gauche,gauche, C3

量子化学计算

分子构象分析

Gaussian Calculation

DataCite Commons2024-11-03 更新60

Excited state lifetimes and final conformations from the MD simulations initiated in the neutral cis chromophore conformation.

激发态模拟

分子构象分析

*In runs c, d, and e, the escape from the S1 minimum was accelerated by conformational flooding.

Figshare2015-12-02 更新40