[Dock-fans] energy score
sbrozell at rci.rutgers.edu
Wed Sep 30 12:47:01 PDT 2009
Yes, given various approximations a dock score is a binding energy.
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On Wed, Sep 30, 2009 at 06:56:24AM -0700, hannah pamela tan wrote:
> wow, thank you for the reply.
> i just have another question. Is this already the energy of binding?
> or do we really still have to use the amber score in order to determine E binding or E docking?
> --- On Wed, 9/30/09, Alessandro Nascimento <al.s.nascimento at gmail.com> wrote:
> In principle, the grid score is already computed as a sum of electrostatics and vdw terms in a usual force field form and is given in kcal/mol units. You can easily convert to kj/mol (1kcal/mol = 4.184 kJ/mol );
> On Wed, Sep 30, 2009 at 2:39 AM, hannah pamela tan <hpdiamantetan at yahoo.com> wrote:
> i got these energy scores. Grid Score: -62.578217 vdw: -35.679798 es: -26.898418
> how can i convert this to cal/mol or joules/mol? please help. thanks!
> can somebody tell me which formula to use for the calculation of binding and docking energies? thanks again.
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