SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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51 to 60 of 1,091 Results
charmm_sims.zip
Feb 10, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"
ZIP Archive - 60.7 GB - MD5: 8d764425d97e1c221bd7188b8b7bf5a9
DATA
native CHARMM MD simulations for sampling conformations
gromacs_topologies.zip
Feb 10, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"
ZIP Archive - 10.8 KB - MD5: 4f2c16832db5f2e6711d51f250c7de44
top files for KpS0, KpS1, MP1, and MP2 with our parameters
osmotic_mp1_mam_MD_sims.zip
Feb 10, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"
ZIP Archive - 75.2 GB - MD5: bb0f4b312509cfd94cfcf78b65d4dbab
DATA
MD simulations of methylphosphate with MAM for calculating osmotic pressure from simulation
osmotic_mp2_mam_MD_sims.part1.rar
Feb 10, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"
RAR Archive - 70.0 GB - MD5: bcf69d7c189c82287b24be7eb1340376
DATA
MD simulations of methylphosphate with MAM to calculate osmotic pressure from simulation. Please download also part2.
osmotic_mp2_mam_MD_sims.part2.rar
Feb 10, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"
RAR Archive - 45.8 GB - MD5: 7e7e9edd5636bc87f219915207f695f3
DATA
MD simulations of methylphosphate with MAM to calculate osmotic pressure from simulation. Please download also part1.
relaxation_times_from_MD.zip
Feb 10, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"
ZIP Archive - 3.2 MB - MD5: 0e9eb8b5eaf9e14932fd29cb66588256
jupyter notebook and python scripts to obtain relaxation times from MD
sampled_structures.zip
Feb 10, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"
ZIP Archive - 47.3 MB - MD5: c0aa66347b03051b6998650cdc8d6d55
Structures obtained from clustering and cropped small boxes
B2AR-Barr2_corecomplex_noPIP.tar.gz
Feb 3, 2026 - Supplementary data to "Factors modulating the assembly of human β2-adrenergic receptor-β-arrestin complexes"
Gzip Archive - 30.5 GB - MD5: 74c1b7a19a71cbfca0b705570dbe97dc
MD data
B2AR-Barr2_corecomplex_PIP.tar.gz
Feb 3, 2026 - Supplementary data to "Factors modulating the assembly of human β2-adrenergic receptor-β-arrestin complexes"
Gzip Archive - 23.1 GB - MD5: f7e25649050ec6d6b23c50965f8f74bb
MD data
B2AR-Barr2_coretailcomplex_noPIP.tar.gz
Feb 3, 2026 - Supplementary data to "Factors modulating the assembly of human β2-adrenergic receptor-β-arrestin complexes"
Gzip Archive - 31.0 GB - MD5: bd28816d2ce83b27e27620b2fa32d939
MD data
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