M13 conformer populations.

Figshare2022-01-20 更新2026-04-28 收录

糖类构象

计算化学模拟

数据链接：

https://figshare.com/articles/dataset/M13_conformer_populations_/18800103 数据链接链接失效反馈

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资源简介：

Abundance of conformers of M13 disaccharide as obtained by MD, NMR, and the best fit to Raman/ROA (error bars in brackets).

创建时间：

2022-01-20

Research data supporting the article "Theoretical Procedure for Precise Evaluation of Chemical Enhancement in Molecular Surfaced-Enhanced Raman Scattering".

表面增强拉曼散射

计算化学模拟

The dataset includes the numerical data presented in the article entitled "Theoretical Procedure for Precise Evaluation of Chemical Enhancement in Molecular Surfaced-Enhanced Raman Scattering", writte

DataCite Commons2024-09-24 更新30

On the reproducibility of QM/MM calculations for SARS-CoV-2 main protease; QM/MM structures of 50 different setups

计算化学模拟

反应机理

QM/MM structures optimised with different setups. The files are named after the software used (ComQum - cq or ORCA), the setup (KAC, Run1, Run2 or Run3), the state (reactant, product or transition st

Zenodo2025-07-05 更新10

Replication data for "Theoretical Study of the Arachidonic Acid Conversion in...

计算化学模拟

反应机理

This Dataset contains the Cartesian coordinates file corresponding to the geometries optimized at the QM(B3LYP)/AMBER20 for the complete reaction mechanism (in pdb format) of...

B2FIND00

Conformational characteristics of hu3S193-bound Le y tetrasaccharides.

糖类构象

结构生物学

aThe glycosidic dihedral angles φ and ψ (°) are defined as O5−C1−O1−Cx and C1−O1−Cx−Cx−1, respectively. Values of glycosidic dihedrals for other free and bound Lewis system oligosaccharides were previ

NIAID Data Ecosystem20

Mechanistic Study on Platinum-Catalyzed Domino Reaction of Benziodoxole and Pyrrole Homopropargylic Ethers for Indole Synthesis

有机合成机理

计算化学模拟

Benzene ring functionalization provides useful alternatives to access indole derivatives and has received much attention in recent years. In this work, the mechanism of Pt(II)-catalyzed cyclization/a

NIAID Data Ecosystem10

M13 conformer populations.

资源简介：

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