首页/数据集/LED Binding Energy Calculations for POCB/PEI Polymer Hydrate Clathrates

LED Binding Energy Calculations for POCB/PEI Polymer Hydrate Clathrates

Name: LED Binding Energy Calculations for POCB/PEI Polymer Hydrate Clathrates
Creator: Keith, John; Filonowich, Dominick; Velankar, Sachin
Published: 2023-01-01T00:00:00+08:00

Zenodo2023-01-01 更新2026-04-07 收录

笼形水合物模拟

分子结合能计算

数据链接：

https://zenodo.org/record/7671759 数据链接链接失效反馈

官方服务：

资源简介：

Raw data used to calculate the binding energies of POCB and PEI clathrate hydrates

应用场景：

提供机构：

Keith, John; Filonowich, Dominick; Velankar, Sachin

创建时间：

2023-01-01

相关数据集

Data sharing information.zip

分子动力学模拟

分子结合能计算

The compressed file ‘ Data sharing information ’ includes all the required information for generating the results of the molecular dynamics (MD) simulations, which are explained special

DataCite Commons2023-06-01 更新80

Electrostatic interactions and desolvation energies for AT-heparin pentasaccharide complexes reported in the literature.

抗凝血研究

分子结合能计算

Electrostatic interactions and desolvation energies for AT-heparin pentasaccharide complexes reported in the literature.

NIAID Data Ecosystem50

Input files for binding energy calculations in "Coupling finite and boundary element methods to solve the Poisson--Boltzmann equation for electrostatics in molecular solvation"

分子结合能计算

泊松-玻尔兹曼方程求解

Input files (meshes, pqr, cavities) for binding energy calculations in the manuscript "Coupling finite and boundary element methods to solve the Poisson--Boltzmann equation for electrostatics in molec

Zenodo2023-09-29 更新20

Nonbonding interaction energies between RNA phosphate groups (named P1 through P4) and all protein residues.

RNA-蛋白质相互作用

分子结合能计算

Nonbonding interaction energies between RNA phosphate groups (named P1 through P4) and all protein residues.

NIAID Data Ecosystem60

Molecular Dynamics Simulations of Hydrogen Bonding in Clathrate Hydrates with Ammonia and Methanol Guest Molecules

笼形水合物模拟

氢键分析

We performed molecular dynamics simulations of the ammonia and methanol-based clathrate hydrates with the emphasis on characterizing hydrogen-bonding interactions of these guest molecules with the wat

NIAID Data Ecosystem30