[gmx-users] Electrostatic energies of aliphatic carbons in G53a6

[Matteus Lindgren]

Hi all.

 

I am performing a study of protein – solvent interaction energies by using
G53a6 protein force field. The electrostatic interaction energies of the
hydrophobic parts of the protein is low, probably due to the small charges
of those groups. 

 

Is it known that the united atom approach of the aliphatic carbons employed
in the G53a6 force field give smaller electrostatic energies than all-atom
force fields for hydrophobic amino acids? After all, the –CHn groups are
assigned a charge of 0 so the interaction energy should not be higher at
least. Is the effect negligible? Any reference to such a study?

 

Thank you 

Matteus

--------------------------------------------------------- 

Matteus Lindgren, graduate student
Department of Chemistry, Umeå University 
SE-901 87 Umeå, Sweden
Phone:  +46 (0)90-7865368  

 

 

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