ADL: intermolecular energy

Saumya Agrawal saumya.agrawal at gmail.com
Sat Mar 15 10:08:38 PDT 2008


Hi Everboday
I
I am Working on project based on a peptide inhibitor of HIV-1 36 Residue
long.
I am getting positive intemolecular energy.
 I am not understanding my result is correct or not.
Weather i execpt it as hit. The hydrogen bonds are forming.
Please help me urgenlty my project stoped due to this.


DOCKED: MODEL 6

DOCKED: USER Run = 6

DOCKED: USER DPF = d1.dpf

DOCKED: USER Estimated Free Energy of Binding = +70.93 kcal/mol [=(1)+(3)]

DOCKED: USER

DOCKED: USER Final Docked Energy = +13.42 kcal/mol [=(1)+(2)]

DOCKED: USER

DOCKED: USER (1) Final Intermolecular Energy = +13.34 kcal/mol

DOCKED: USER (2) Final Internal Energy of Ligand = +0.08 kcal/mol

DOCKED: USER (3) Torsional Free Energy = +57.59 kcal/mol

Thanx in advance
bye


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