DOWNLOADS

• Python script for modifying methyl rotation barriers in the CHARMM36 protein force field (GROMACS topology .itp or .top files), as described in F. Hoffmann et al., Predicting NMR Relaxation of Proteins from Molecular Dynamics Simulations with Accurate Methyl Rotation Barriers. J. Chem. Phys., 2020, 152, 084102. DOI: 10.1063/1.5135379
• Python script for modifying methyl rotation barriers in the AMBER ff15ipq protein force field (GROMACS topology .itp or .top files), as described in DOI: 10.1063/1.5135379
• Python script for modifying methyl rotation barriers in AMBER protein force fields (GROMACS topology .itp or .top files), as described in F. Hoffmann et al., Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields. J. Phys. Chem. B, 2018, 122 (19), 5038-5048. DOI: 10.1021/acs.jpcb.8b02769
• Detailed computational methods for S. Eggensperger et al., An annular lipid belt is essential for allosteric coupling and viral inhibition of the antigen translocation complex TAP. J. Biol. Chem., 2014, 289 (48), 33098-33108. TAP-Nd-SI.pdf