PN 3

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

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1 to 10 of 1,076 Results

charmm36-jul2022mod.ff.zip May 11, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching" ZIP Archive - 1.1 MB - MD5: e5e758a42a7a04a3af52bd2a3746f599 Ready-to-use CHARMM36m force field with our parameters for phosphorylated aminoacids
charmm_toppar_mod.zip May 11, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching" ZIP Archive - 1.4 MB - MD5: 10d788673880f41321b528dd43b8b042 Patched CHARMM36m force field files for CHARMM with our parameters
nmr_MD_sims.zip May 11, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching" ZIP Archive - 19.4 GB - MD5: bd30ce5c884d7dda4d9bb1b00d847840 DATA MD sims for calculating relaxation times and Excel sheet with all datapoints, including experimental values.
osmotic_experimental.zip May 11, 2026 - Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching" ZIP Archive - 53.9 KB - MD5: b871e4cc529a90ef9fc5fa93bf225b63 Measured osmotic concentration values for MPA and MAM
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.
PN 3 A-5(Universität Stuttgart) Mar 10, 2026 AI software tools for materials development
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-jul2022mod.ff.zip

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

ZIP Archive - 1.1 MB -

Ready-to-use CHARMM36m force field with our parameters for phosphorylated aminoacids

charmm_toppar_mod.zip

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

ZIP Archive - 1.4 MB -

Patched CHARMM36m force field files for CHARMM with our parameters

nmr_MD_sims.zip

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

ZIP Archive - 19.4 GB -

DATA

MD sims for calculating relaxation times and Excel sheet with all datapoints, including experimental values.

osmotic_experimental.zip

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

ZIP Archive - 53.9 KB -

Measured osmotic concentration values for MPA and MAM

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.