polar solvation energy positive value

[Gizem Tatar]

Hi;

I calculated the binding energy of protein-inhibitor complex. However, since polar solvation energy was positive, binding energy value was also positive. Would you help me with this topic?

[bharath reddy]

Hi,

The binding free energy of protein ligand complex is the cumulative  contribution of Vanderwaal energy, Electrostatic energy, polar solvation energy and SASA energy. If you combine all the energy components then you will get binding free energy. I hope this helps 

On Tue, Jun 16, 2020, 13:15 Gizem Tatar <gizem...@gmail.com> wrote:

Hi;

I calculated the binding energy of protein-inhibitor complex. However, since polar solvation energy was positive, binding energy value was also positive. Would you help me with this topic?

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[bharath reddy]

[Caroline de Almeida Freitas]

I've facing the same problem! 

Em ter, 16 de jun de 2020 04:45, Gizem Tatar <gizem...@gmail.com> escreveu:

Hi;

I calculated the binding energy of protein-inhibitor complex. However, since polar solvation energy was positive, binding energy value was also positive. Would you help me with this topic?

[g_mmpbsa Mailing List]

It is common to have a positive polar solvation energy. It is compensated by negative electrostatic energy and other energy terms. You may try to increase dielectric constant. It will reduce the polar solvation energy, however, it will also increase electrostatic energy.