Why is the ΔGSASA value different in the MM-PBSA and MM-GBSA methods for the same complex?

[e.khod...@gmail.com]

hello

For the same complex, the ΔGSASA value obtained from the MM-GBSA method was -4.3 ± 0.2, while the value from the MM-PBSA method was -3.4 ± 0.2. Shouldn't the ΔGSASA values be the same for both methods for the same complex?

[marioe911116]

There are different methods with different coefficients depending on the method: More info here:

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/input_file/#gb-namelist-variables

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/input_file/#options-to-select-a-non-polar-solvation-treatment

[e.khod...@gmail.com]

  Thanks for your reply

I have another question about hydrogen bonding. I wanted to know which category hydrogen bonding belongs to: van der Waals interactions or electrostatic interactions?  

[marioe911116]

Hydrogen bonding is mostly electrostatic, with some van der Waals contribution, and plays a critical role in PB/GB solvation energy calculations by altering polarity and solvent accessibility.

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