The Molecular Simulation Group


  • 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)
  • 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