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Parameters used in the bond angle energy of the CG model.

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力场参数化

粗粒度分子模拟

数据链接：

https://figshare.com/articles/dataset/_Parameters_used_in_the_bond_angle_energy_of_the_CG_model_/1267893 数据链接链接失效反馈

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Parameters used in the bond angle energy of the CG model.

应用场景：

创建时间：

2014-12-11

肽-膜相互作用

粗粒度分子模拟

Coarse-grained molecular dynamics (CGMD) simulation technique (MARTINI force field) is applied to monitor the aggregation of helical peptides representing the transmembrane sequence and its extension

NIAID Data Ecosystem50

Extension of TEAM Force-Field Database to Ionic Liquids

离子液体

力场参数化

The TEAM force-field database is extended to cover room-temperature ionic liquids (IL). The training set for parametrization includes 11 cations in five classes, imidazolium, pyridinium, pyrrolidinium

NIAID Data Ecosystem30

Names, radii, Stokes radii, and charges of particles in the CG model.

粗粒度分子模拟

粒子动力学

Names, radii, Stokes radii, and charges of particles in the CG model.

Figshare2015-12-02 更新00

Data for: Coarse-Grained Simulations of Columnar Ionic Liquid Crystals: Comparison with Experiments

粗粒度分子模拟

柱状离子液体晶体

This repository contains the python scripts required for running coarse-grained simulations of columnar ionic liquid crystals, as detailed in the corresponding manuscript. The scripts have been tested

NIAID Data Ecosystem40

WibBondIndexData.zip

分子结构预测

力场参数化

This dataset is released in conjunction with the paper “Bond Order Predictions Using Deep Neural Networks." The dataset consists of 436,938 ordinary organic molecules, their geometries, and bond order

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Parameters used in the bond angle energy of the CG model.

资源简介：

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