MD and QM/MM simulation dataset for "Enzymes can activate and mobilize dense biomolecular condensates across scales"

Directories of MD data MD data MD MD in 8 BSA of apo LDA (run1) MD/apo_bsa8_1/ MD in 8 BSA of apo LDA (run2) MD/apo_bsa8_2/ MD in 2 BSA of holo LDA (run1) MD/holo_bsa2_1/ MD in 2 BSA of holo LDA (run2) MD/holo_bsa2_2/ MD in 4 BSA of holo LDA (run1) MD/holo_bsa4_1/ MD in 4 BSA of holo LDA (run2) MD/holo_bsa4_2/ MD in 4 BSA of holo LDA (run3) MD/holo_bsa4_3/ MD in 8 BSA of holo LDA (run1) MD/holo_bsa8_1/ MD in 8 BSA of holo LDA (run2) MD/holo_bsa8_2/ ligands_diffusion in 8BSA of holo LDA (run1) MD/ligands_diffusion_8bsa_1/ ligands_diffusion in 8BSA of holo LDA (run1) MD/ligands_diffusion_8bsa_2/ MD in dilute condition of holo LDA (run1) MD/dilute/holo/traj_1 MD in dilute condition of holo LDA (run2) MD/dilute/holo/traj_2 ligands diffusion in dilute condition (run1) MD/dilute/apo/ligand_diffusion_1/ ligands diffusion in dilute condition (run2) MD/dilute/apo/ligand_diffusion_2/ Directories of QM/MM data QM/MM data QMMM_3h3f_amber QM/MM OPT (closed state) QMMM_3h3f_amber/3.qmmm1c_mep QM/MM MEP (closed state) QMMM_3h3f_amber/4.qmmm1c_mep QM/MM US (closed state) QMMM_3h3f_amber/5.qmmm1c_us QM/MM OPT (open state) QMMM_3h3f_amber/3.qmmm1o_mep QM/MM MEP (open state) QMMM_3h3f_amber/4.qmmm1o_mep QM/MM US (open state) QMMM_3h3f_amber/5.qmmm1o_us Data of Figures in the paper Figure figure_data