Replication Data for: GG JGR LAMMPS simulations

Name: Replication Data for: GG JGR LAMMPS simulations
Creator: Boston University
Published: 2020-01-01T00:00:00+08:00

Harvard Dataverse2020-05-10 更新2026-04-09 收录

分子动力学模拟

计算材料科学

数据链接：

https://dataverse.harvard.edu/citation?persistentId=doi:10.7910/DVN/7I5JWM 数据链接链接失效反馈

官方服务：

资源简介：

Input files for LAMMPS Molecular Dynamics Simulator for data in GG JGR 2020

提供机构：

Boston University

创建时间：

2020-01-01

Molecular Dynamic Trajectory Of Magnesium Binding Wild Type For The Article "Ca 2+ Binding To F-Atp Synthase Β Subunit Triggers The Mitochondrial Permeability Transition"

分子动力学模拟

ATP合成酶功能机制

ATP synthase molecular dynamics simulations files for wild type of the beta subunit binding magnesium: 50ns trajectory (ATPsynth_woh2o_Mg_wt.dcd) and corresponding psf file (ATPsynth_mg_wt.psf)

Zenodo2020-09-18 更新00

Data for: Fast Semi-Grand-Canonical Type-Swap Monte Carlo in LAMMPS via Localized Energy-Difference Evaluation for Pairwise-Additive Interaction Models

分子模拟采样算法

计算材料科学

This record contains the validation data, benchmark workflow, raw LAMMPS outputs, plotting scripts, publication figures, and source-code snapshot supporting the CPC manuscript entitled "Fast Semi-Gran

Zenodo2026-06-18 更新00

PDB: 1FSK - Bet v 1-A allergen from birch pollen in complex with mAb BV16: (313K, 40°C, 100 ns) - RMSD, SASA, RMSF, Rg, H-bonds

抗原-抗体相互作用

分子动力学模拟

PDB: 1FSK - Bet v 1-A allergen from birch pollen in complex with mAb BV16: (313K, 40°C, 100 ns) - RMSD, SASA, RMSF, Rg, H-bonds

Harvard Dataverse2024-08-09 更新00

PDB - 2R56: Crystal Structure of a Recombinant IgE Fab Fragment in Complex with Bovine Beta-Lactoglobulin Allergen, (313K, 40°C, 100 ns): RMSD, SASA, RMSF, Rg, H-bonds

蛋白质结构解析

分子动力学模拟

PDB - 2R56: Crystal Structure of a Recombinant IgE Fab Fragment in Complex with Bovine Beta-Lactoglobulin Allergen, (313K, 40°C, 100 ns): RMSD, SASA, RMSF, Rg, H-bonds 2024年8月7日 - Razvan C. Stan Datav

Harvard Dataverse00

The input files used for MD simulation of the protein-ligand complexes.

分子动力学模拟

蛋白质-配体相互作用

The input files used for MD simulation of the protein-ligand complexes.

NIAID Data Ecosystem00