Sulphonamides - Sulfadoxine -1

Silvia Gervasoni,Giuliano Malloci,Andrea Bosin,Attilio V. Vargiu,Helen I. Zgurskaya,Paolo Ruggerone

Created 15 Jun 2026Updated 1 Jul 2026This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License

MD-A007YA

1 μs-long MD simulation of Sulfadoxine -1 antimicrobial compound from AB-DB dataset: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Run	Outputs
replica 1	Trajectory Analyses

Files

46 files · 73 MB

All files73 MB

trajectory.binBIN
pca_trajectory_01.binBIN
pca_trajectory_02.binBIN
pca_trajectory_03.binBIN
pca_trajectory_04.binBIN
pca_trajectory_05.binBIN
pca_trajectory_06.binBIN
pca_trajectory_07.binBIN
structure.pdbPDB
trajectory.xtcXTC

Contributors

Research groups: University of Cagliari, Department of Physics, I-09042, Monserrato (Cagliari), Italy
Contact: For any questions please send a mail to giuliano.malloci@dsf.unica.it

Sulphonamides - Sulfadoxine -1

Description

Molecular system

Experiments

Files

Contributors