Work

Molecular dynamics trajectories of FabI, MurA and GyrB systems for a Moringa oleifera leaf antibacterial study

Year: 2026

Type: dataset

Abstract: Molecular dynamics input files and 27 triplicate 200 ns trajectories across nine systems for the bacterial targets FabI, MurA and GyrB, supporting the associated npj Science of Food manuscript on Moringa oleifera leaf extract. The archive includes portable run files, effective parameters, run logs, equilibrated starting coordinates, seed records, analysis outputs, checksums and a README.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.22976612

Authors: Xiao, Mingxia, Ren, Baolan, Wang, Leng, Zhao, Chunpan, Long, Jiming, Ma, Zhiliang, Li, Haiquan, Zhang, Zubing, Gao, Baocai

Institutions: Yunnan Institute of Tropical Crops, Fudan University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: green

OpenAlex ID: W7214520233

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