Trajectories of duplicated simulations.

NIAID Data Ecosystem2026-03-14 收录

分子动力学模拟

化合物筛选

数据链接：

https://figshare.com/articles/dataset/Trajectories_of_duplicated_simulations_/20889694 数据链接链接失效反馈

官方服务：

资源简介：

Raw data contain trajectories of duplicated simulations performed on systems of the best four compounds and the standard molecule.

创建时间：

2023-03-01

Table5.csv

抗菌肽理性设计

分子动力学模拟

Antimicrobial peptides (AMPs) are gaining attention as substitutes for antibiotics in order to combat the risk posed by multi-drug resistant pathogens. Several research groups are engaged in design of

NIAID Data Ecosystem40

Effect of the Topology on Wetting and Drying of Hydrophobic Porous Materials

分子动力学模拟

多孔材料润湿性

Source files and results of MD simulations published in ACS Applied Materials & Interfaces. "Effect of the Topology on Wetting and Drying of Hydrophobic Porous Materials". DOI: 10.1021/acsami.2c0603

Zenodo2025-01-14 更新00

Dataset for: Molecular Dynamics study of the Recognition of the Nucleic Acid Aptamer to ATP

分子动力学模拟

核酸适配体-配体识别

Files with the initial aptamer structures (wt and three mutant forms) and their complexes with ATP after docking, used in the MD simulations, along with MD simulation trajectories and meta-eABF simula

Zenodo2020-07-31 更新00

DataSheet1_Caging Polycations: Effect of Increasing Confinement on the Modes of Interaction of Spermidine3+ With DNA Double Helices.PDF

DNA相互作用

分子动力学模拟

Polyamines have important roles in the modulation of the cellular function and are ubiquitous in cells. The polyamines putrescine2+, spermidine3+, and spermine4+ represent the most abundant organic co

NIAID Data Ecosystem10

Md Simulation Trajectory Of A Fully Hydrated Dppg Bilayer @314K: Slipids, Gromacs 5.0.4. 2017.

分子动力学模拟

磷脂双层膜

MD simulation trajectory files, for fully hydrated DPPG bilayer [288 DPPG, 11232 WAT and 288 NA ions]. The SLIPIDS force field was used with Gromacs 5.0.4. Conditions: T=314K. 200 ns trajectory, last

Zenodo2017-04-13 更新00

Trajectories of duplicated simulations.

资源简介：

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