Hi Gmx Community, I am doing Glutamate to Alanine mutation in presence and absence of a ligand. The Coulomb transformation is yielding the following results: Glu--->Ala + ligand = 790.109 kJ/mol Glu--->Ala + no ligand = 787.33 kJ/mol
During the LJ transformation Glu--->Ala + ligand = - 24.87 kJ/mol Glu--->Ala + no ligand = - 12.4403 The reason I am asking this is because in experiments, the Glu--->Ala mutation yields a positive deldelG but in TI approach, I am getting a negative deldelG. The major contribution is from the LJ transformation. With the above values, the deldelG from TI approach is -9.65 kJ/mol Is it possible to have a negative deldelG for a mutation like Glutamate (which is charged) to Alanine (which is neutral)? If it is system dependent and you need more information than what provided in this email, I will add in happily. But I am just curious to know your opinions. Regards Sai -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
