Physical adsorption of hydroxide ion at mineral-water interface

NIAID Data Ecosystem2026-05-02 收录

界面吸附

分子力场验证

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资源简介：

atomic models, free energies, height of OH- ion, and energy curves for force field validation

创建时间：

2025-07-22

Calculations of Absolute Solvation Free Energies with TransformatoApplication to the FreeSolv Database Using the CGenFF Force Field

溶剂化自由能

分子力场验证

We recently introduced transformato, an open-source Python package for the automated setup of large-scale calculations of relative solvation and binding free energy differences. Here, we extend the ca

NIAID Data Ecosystem70

Quantifying the adsorption of lecithin on sucrose particles to understand cho...

界面吸附

小角中子散射

Small angle neutron scattering will be used to directly quantify the adsorption of lecithin at the interface between partially deuterated sucrose particles contrast-matched to a...

B2FIND50

Models for Phosphatidylglycerol Lipids Put to a Structural Test

脂质双层结构模拟

分子力场验证

Three atomistic empirical models for phosphatidylglycerol (PG) lipids are tested against structural data in the crystal and liquid crystal states. Simulations of the anhydrous crystal of dimyristoyl-p

NIAID Data Ecosystem40

Dataset for: Molecular Modeling of Green Leaf Volatile Methyl Salicylate on Atmospheric Air/Water Interfaces

分子建模

界面吸附

Dataset supporting the publication dx.doi.org/10.1021/jp4029694. Molecular Modeling of Green Leaf Volatile Methyl Salicylate on Atmospheric Air/Water Interfaces. Representative GROMACS input files use

DataONE2018-11-28 更新60

Molecular Dynamics Study of Adsorption of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls

分子动力学模拟

界面吸附

A comprehensive molecular dynamics study of gas phase and supercritical fluid adsorption on planar walls in dispersive systems is presented. All interactions in the system are described with the Lenna

NIAID Data Ecosystem40

Physical adsorption of hydroxide ion at mineral-water interface

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