2024-07-30 AMI/LW Check-in

General updates and discussions

• GRC

  • lots of interest in

    • protein FF

    • NA FF

    • lipid FF

  • OPLS is the only one that gets sulfamides right, even more than 2.2.0

    • People want more sulfamide improvements

      • Olaf (Notre Dame) – has done work on sulfamide/sulfonamide FFs. Had success with “skip” dihedrals that skips an atom so it’s two pairs of bonded atoms. H configuration around N helps control sulfamide geometry

        • https://pubs.acs.org/doi/full/10.1021/acs.jpca.6b02757?casa_token=DCUgbsNXUCoAAAAA%3AciSkTP2MHR9m4qB-8fCjlhb2oDgGxJuge5z1kXwsstWUJa3p0xIICUOoolH97sESqHKNlwebczerrXo

      • David Cerutti – CMAPS would be helpful, or a virtual site on bond

      • Julia Rice – higher level of theory + solvated QM might help

  • People having issues with conformer energies

  • Riniker group – reckons RESP charges are unstable and difficult to work with. Using MBIS charges instead

• Conformer energy analysis

  • Spending the rest of the week on this as a feasibility study

• NAGL

  • LW – started putting scripts up