Tautomerism and Rotamerism of Favipiravir and Halogenated Analogues in Solution and in the Solid State

Mendeley Data2026-04-09 收录

分子构象分析

核磁共振异构体研究

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FID data for new compound and all NMR tautomeric/rotameric-analysis

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

SAM simulation analysis

分子构象分析

核磁共振数据拟合

Analysis of interatomic distances for NOE NMR fitting before and after clustering into individual conformer clusters c1-c6. Data for 3 different simulations: HF parameterisation, PCM parameterisati

Figshare2018-02-21 更新60

Conformations of six-membered ring phosphorinanes

分子构象分析

有机磷化学

These are the structures reported in: Rosas-Garcia, Victor M., Susana T. Lopez-Cortina, y Ariadna Chavarria-Resendez. «A computational study of axial vs. equatorial preferences of phenyl-substituted p

Figshare2013-12-16 更新50

List of the populations of the various rotamers of 2-2-3-3-4-4-5-5-octafluoropentan-1-ol in Chloroform at 298.15 K

NMR光谱解析

分子构象分析

Table containing the Boltzmann averaged populations of 2-2-3-3-4-4-5-5-octafluoropentan-1-ol in Chloroform at 298.15 K to average the chemical shifts.

DataCite Commons2022-05-16 更新90

Aspirin. An ab Initio Quantum-Mechanical Study of Conformational Preferences and of Neighboring Group Interactions

量子化学计算

分子构象分析

The potential energy surface of acetylsalicylic acid, aspirin, has been explored at the RHF/6-31G* and B3LYP/6-31G* levels, and single-point calculations were performed at levels up to B3LYP/ 6-311G**

NIAID Data Ecosystem50

Tautomerism and Rotamerism of Favipiravir and Halogenated Analogues in Solution and in the Solid State

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