PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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31 to 40 of 1,091 Results

osmotic_mp2_ions_MD_sims.zip May 11, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching" ZIP Archive - 12.0 GB - MD5: e87671fc468f8473d2071eb6cbfab36a DATA osmotic pressure simulations of MP2 with sodium and guanidinium. Also simulations of MP2 with original charmm params scaled to -1 and MP2-1MAM with charge shifted from P to C
protein_simulations.zip May 11, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching" ZIP Archive - 45.5 MB - MD5: 56a4af1e874bb6a8c90083dc1b152582 Anti-Sigma Factor Antagonist SpoIIAA simulations wild type and phosphorylated
integrate_dotblot.ipynb Mar 20, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira" Jupyter Notebook - 2.1 MB - MD5: 5885976be7feaf3cc90987e5bc68e6c1 A script used to quantify dot intensities from an autophosphorylation assay.
YD_distance_pdb.tar.gz Mar 20, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira" Gzip Archive - 71.2 MB - MD5: 365384fb8ee779150cbd038def5a0015 Script used to statistically analyze domain structures of two-component systems, including pdb files.
ana_scripts_model.tar.gz Feb 10, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira" Gzip Archive - 4.0 KB - MD5: 8d42875d5f3b77595e95256003ed5158 Scripts for analysis of the "model systems" in MD simulations.
charmm36-jul2022.ff.tar.gz Feb 10, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira" Gzip Archive - 1.1 MB - MD5: 92174c53dab01e925ad7855de410bcb8
model_mdp_files.tar.gz Feb 10, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira" Gzip Archive - 5.3 KB - MD5: f0ff65ab6b04e207cf29fef0308560c4
model_r118-213.tar.gz Feb 10, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira" Gzip Archive - 186.8 MB - MD5: 57a1ec732c27679d498c139f35e06e77
model_r122-213.tar.gz Feb 10, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira" Gzip Archive - 177.2 MB - MD5: 63fdbfd0e190d3185c803bf7b5c9f810
model_r125-213.tar.gz Feb 10, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira" Gzip Archive - 169.1 MB - MD5: 1c4544999bf0d4c9a163f5d393f11b40

osmotic_mp2_ions_MD_sims.zip

May 11, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"

ZIP Archive - 12.0 GB -

DATA

osmotic pressure simulations of MP2 with sodium and guanidinium. Also simulations of MP2 with original charmm params scaled to -1 and MP2-1MAM with charge shifted from P to C

protein_simulations.zip

May 11, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"

ZIP Archive - 45.5 MB -

Anti-Sigma Factor Antagonist SpoIIAA simulations wild type and phosphorylated

integrate_dotblot.ipynb

Mar 20, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira"

Jupyter Notebook - 2.1 MB -

A script used to quantify dot intensities from an autophosphorylation assay.

YD_distance_pdb.tar.gz

Mar 20, 2026 - Supplementary Data to: "Activation mechanism of the full-length histidine kinase LvrB from pathogenic Leptospira"

Gzip Archive - 71.2 MB -

Script used to statistically analyze domain structures of two-component systems, including pdb files.