Supporting data (3/3) for "Structure-Based De Novo Design of Novel Allosteric smHDAC8 Modulators: A Fragment-Based Strategy to Combat Schistosomiasis"
Year: 2026
Type: preprint
Abstract: This dataset contains the molecular dynamics simulation data supporting the article “Structure-Based De Novo Design of Novel Allosteric smHDAC8 Modulators: A Fragment-Based Strategy to Combat Schistosomiasis”. The upload includes the complete GROMACS input files (.tpr) and the corresponding trajectory files (.xtc) for 10 HDAC8 inhibitor candidates, each simulated in three independent replicas. These molecular dynamics simulations were performed for 200 ns per replica, providing a total of 30 trajectories.
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7155639455