Computed optical spectra of SARS-CoV-2 proteins

Mendeley Data2020-08-07 更新2026-04-09 收录

病毒蛋白质光谱学

计算生物物理

数据链接：

https://data.mendeley.com/datasets/zzc4hxv6p9 数据链接链接失效反馈

官方服务：

资源简介：

Computed optical spectra of SARS-CoV-2 proteins, calculated as described in https://doi.org/10.26434/chemrxiv.12451922.v1

创建时间：

2020-08-07

compsciencelab/mdCATH

分子动力学

计算生物物理

mdCATH数据集包含5,398个CATH域的全原子系统，使用最先进的经典力场建模，并在五个温度（从320 K到450 K）下进行五次模拟。数据集的大小包括134,950条轨迹、62.6毫秒的总采样时间、11,671,592个原子、740,813个氨基酸、464纳秒的平均轨迹长度、2,162个原子的平均系统大小、137个氨基酸的平均域长度以及3.3 TB的总文件大小。

Hugging Face2024-11-30 更新560

Improved Computation of Protein–Protein Relative Binding Energies with the Nwat-MMGBSA Method

蛋白质-配体结合预测

计算生物物理

A MMGBSA variant (here referred to as Nwat-MMGBSA), based on the inclusion of a certain number of explicit water molecules (Nwat) during the calculations, has been tested on a set of 20 protein–protei

Figshare2016-09-20 更新50

Cellular protein delivery through membrane potential driven water pores: Computational data

计算生物物理

膜蛋白运输

Dataset molecular dynamics performed in "Cellular protein delivery through membrane potential driven water pores"

Zenodo2026-04-28 更新40

Text S1 - In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase – Cytochrome c

蛋白质分子模拟

计算生物物理

Supporting information on preparation of the CcP/Cytc complex, MD simulation on the CcP/Cytc complex, QM/MM e-Pathway and ET parameters. (DOCX)

NIAID Data Ecosystem80

Nanosecond_Based单链核酸纳秒链动力学研究模型与代码数据