2026-10-09T23:11:21Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33997533 2026-09-26T07:18:58Z category_24208 item_type_3 month_year_09_2026

Simulation input files and trajectory files for Aβ42-bound mutant γ-secretase system (E333A-NCT) Keya Joshi (19444249) Yinglong Miao (24592143) Michael S. Wolfe (2088505) Bioinformatics and computational biology not elsewhere classified enhanced simulations alzheimers disease (AD) <p dir="ltr">I have uploaded all the necessary input files I used to run the LiGaMD3 simulations along with the combined trajectory file and initial PDB structure file.</p><p dir="ltr">Topology File: sys-protein.prmtop (AMBER Format)</p><p dir="ltr">Combined Trajectory File: prod-combined-image-1000.nc obtained from combining all five independent replicates (2000ns each) together with a stride of 1000 ps/frame.</p><p dir="ltr">PDB File: sys-protein-amber.pdb (Initial coordinate file without lipid, ions and water)</p><p dir="ltr">LiGaMD3 equilibration input file: md.in</p><p dir="ltr">LiGaMD3 production input file: gamd-restart.in and md-restart.in</p> 2026-09-26T07:18:58Z Dataset Dataset 10.6084/m9.figshare.33997533.v1 https://figshare.com/articles/dataset/Simulation_input_files_and_trajectory_files_for_A_42-bound_mutant_-secretase_system_E333A-NCT_/33997533 CC BY 4.0