Hi all, I have thought of three experimental values to validate the parameters I assigned for a oligosaccharide, namely, free enthalpy of solvation, nOe effect, and some J3-couplings.
For free enthalpy of solvation, I wondered why delta G was used to indicate enthalpy? Would what be measured is just the heat, i.e., delta H ? For nOe effect, should I use g_rmsdist to calculate 1/r3 and 1/r6 averaged distances? Should I correlate these values to corresponding nOe initial build-up rate or just a normal "steady-state" NOE? For J-couplings, I cannot find a tool within GROMACS to do this. The command g_chi only computes NMR 3J coupling constants for amino acid backbond and sidechain atoms? Thanks for any suggestion! Yun Shi
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