Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks
收藏NIAID Data Ecosystem2026-03-12 收录
下载链接：
https://zenodo.org/records/4485912
下载链接
链接失效反馈官方服务：
资源简介：
Files for reproducing results from Kelkar et al. (JPCB 2020) - Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks
This folder contains simulations starter files and also plug-and-play datasets to test ML algorithms on molecular dynamics (MD) simulation data.
All analysis scripts can also be found on GitLab on this link: https://gitlab.com/atharva-kelkar/kelkar_et_al_jpcb_2020
创建时间：
2021-02-02
