interactions

Name: interactions
Creator: Hei, Bai
Published: 2025-06-12T00:00:00+08:00

Figshare2025-06-12 更新2026-04-08 收录

分子动力学模拟

粒子相互作用分析

数据链接：

https://figshare.com/articles/dataset/interactions/29299274/1 数据链接链接失效反馈

官方服务：

资源简介：

pairwise interactions of the interested area found in each frame of the production runs

提供机构：

Hei, Bai

创建时间：

2025-06-12

Influence of Stone-Wales Defect on Graphene Friction: Pinning Effect and Wrinkle Modification

石墨烯摩擦

分子动力学模拟

We upload the LAMMPS input files used to produce the findings in Influence of Stone-Wales Defect on Graphene Friction: Pinning Effect and Wrinkle Modification. These files are stored in each "in" fold

Mendeley Data2024-03-27 更新70

simulations

分子动力学模拟

材料计算模拟

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

PDB - 5XJ4: PD-L1 in complex with durvalumab-scFv (311K, 38°C, 100 ns): RMSD, SASA, RMSF, Rg, H-bonds

蛋白-抗体相互作用

分子动力学模拟

PDB - 5XJ4: PD-L1 in complex with durvalumab-scFv (311K, 38°C, 100 ns): RMSD, SASA, RMSF, Rg, H-bonds

Harvard Dataverse2024-07-10 更新00

Probing Intermolecular Interactions and Binding Stability of Antimicrobial Peptides with Beta-lactamase of Klebsiella aerogenes by Comparing FDA Approved Beta-lactam drugs: A Docking and Molecular Dynamics Approach

抗菌肽相互作用

分子动力学模拟

This is a protein-peptide docked structural complex used in Desmond for MD simulation. PIPER, Schrodinger, was used to perform the docking.

Figshare2021-08-29 更新20

Pub1-PRE experimental data.zip

蛋白质结构解析

分子动力学模拟

Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan

Figshare2016-04-21 更新10

interactions

资源简介：

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