Dear Amber users
I am calculating the binding free energies between an
artificial receptor and several cations and anions in an
organic solvent using the thermodynamic integration
methodology. The mutations involve only the change of vdw
parameters, for example Na+ to K+ alone and in the
presence of the receptor. In my case I obtain better
results when a klamba=6 is used instead of klamba=1 (the
agreement between the theoretical an experimental delta G
solvation energies for the mutations M to M ´ in organic
solvents are better for klamba=6. In the literature these
type of transformations were usually reported with
klamba=1. The question is the following: Is it
scientifically acceptable undertake this type of
transformation with klamba=1 ?...
Thanks a lot in advance for your help
Vitor Felix
*****************************
Vitor Felix
Department of Chemistry
University of Aveiro
3810-193 Aveiro
Portugal
Tel: 351 234 370 729
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Aug 16 2006 - 06:07:11 PDT
