chemical structures and molecule dynamic simulation

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Hui Li, Jiaqi Zuo
DOI: 10.5281/zenodo.18611802
Cited by: 0

Abstract

This dataset cotain 2 files. One is the chemical structures of PFCAs. Another one is the initial configurations of ligandrm and nanopore (PDB: 9FM6) and energy minimized configurations of their complex.

Fields of Study & Subjects

Nanopore and Nanochannel Transport Studies Per- and polyfluoroalkyl substances research Computational Drug Discovery Methods

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
11 February 2026
Language
EN
Document type
Dataset