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资源简介：
PDB and ITP files of PM6 periodic crystals for GROMACS.
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创建时间：
2025-02-19
相关数据集
simulations
01_vasp: example VASP input files for DFT-MD calculations. 02_dpgen: example active learning input files for collecting the training set. 03_deepmd: the training set and input files for deepmd to gene
Figshare2023-02-24 更新20
Deep potential model and dataset for water autoionization and glycine tautomerism in bulk water.
This dataset contained systems for a glycine molecule (with the zwitterionic, neutral, anionic, or cationic form) in water and pure water, labeled by the M06-2X functional. All systems include 0-1 pai
Zenodo2026-05-18 更新00
Data Sheet 3_Integrated molecular dynamics elucidation of TP53 H179 zinc-binding variants: genomic and structural characterization across NSCLC subtypes.docx
BackgroundNon-Small Cell Lung Cancer (NSCLC), the most prevalent form of pulmonary malignancy, is primarily classified into lung adenocarcinoma (LUAD) and lung squamous cell carcinoma (LUSC). TP53 gen
NIAID Data Ecosystem00
Input files, parameter files, topology files for pure gas, gas-water, and lipid nanobubble systems(parameters); scripts for generating lipid nanobubbles (AA-LNB. py).
Input files, parameter files, topology files for pure gas, gas-water, and lipid nanobubble systems(parameters); scripts for generating lipid nanobubbles (AA-LNB. py).
Zenodo2024-06-10 更新00
Calculated potential of mean force for Ca2+ approaching wild-type cardiac Troponin C site II binding region.
Potential of mean force [kcal/mol] is measured by distance between and Cγ of D76.
Figshare2016-02-24 更新00
