ADL: BINDING ENERGY IS VERY HIGH..

Anurag Dobhal dobhal.durgesh at gmail.com
Thu Jul 18 02:57:46 PDT 2013


hii...

i am anurag dobhal, doing an project in Bioinformatics..

i have done some dockings using autodock4, and my torsions are very very
high exceeding 100 and only 32 are allowed in autodock4, due to which my
torsional energy is also coming around 35-40, in all the cases resulting in
high positive binding energy. below i am sending one example of my results.
please please  help me in this regard ....its very urgent ...


USER    Run = 3
USER    Cluster Rank = 6
USER    Number of conformations in this cluster = 1
USER
USER    RMSD from reference structure       = 45.488 A
USER
USER    Estimated Free Energy of Binding    =  +30.77 kcal/mol
 [=(1)+(2)+(3)-(4)]
USER
USER    (1) Final Intermolecular Energy     =   -6.81 kcal/mol
USER        vdW + Hbond + desolv Energy     =   -5.10 kcal/mol
USER        Electrostatic Energy            =   -1.71 kcal/mol
USER    (2) Final Total Internal Energy     =   +0.00 kcal/mol
USER    (3) Torsional Free Energy           =  +37.59 kcal/mol
USER    (4) Unbound System's Energy  [=(2)] =   +0.00 kcal/mol
USER
USER


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