数据链接：
官方服务：
资源简介：
tCONCOORD TPR input
应用场景：
创建时间：
2019-05-01
相关数据集
Enhanced conformational sampling in Monte Carlo simulations of proteins: application to a constrained peptide.
A Monte Carlo simulation method for globular proteins, called extended-scaled-collective-variable (ESCV) Monte Carlo, is proposed. This method combines two Monte Carlo algorithms known as entropy-samp
PubMed Central1995-10-10 更新40
Molecular simulations and pre-analyzed data for 'Molecular simulations capture the transient exposure of a buried phosphorylation site in the autoinhibited state of a protein'
All-atom MD simulations and pre-analyzed data of the Vav1 AD construct: 1) the `trajectories.tgz` directory contains all the molecular simulations (exploratory MD, MD shootings from different loca
Zenodo2021-04-26 更新30
MD simulations files for: Enhanced Sampling of Biomolecular Slow Conformational Transitions Using Adaptive Sampling and Machine Learning
Colvar files and related python scripts of Ala2 and Ala10 simulations.
Zenodo2024-10-17 更新20
Lowest Energy Conformers Dataset for Radical Polymer Design
This dataset contains the xyz coordinates of the lowest energy conformers (within a 6 kcal/mol energy window) for radical polymer systems, generated using the Conformer-Rotamer Ensemble Sampling Tool
Figshare2023-04-21 更新40
WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets
The WS22 database provides a collection of molecular datasets that explores a broad configurational space of flexible organic molecules with varying sizes and complexity. It includes several chemical
Zenodo2025-02-06 更新30
