# Desolvation Energy

**URL:** <https://ask.bioexcel.eu/t/desolvation-energy/4830>\
**Category:** HADDOCK\
**Created:** [February 13, 2024, 3:49pm UTC](https://ask.bioexcel.eu/t/desolvation-energy/4830 "2024-02-13T15:49:04Z")\
**Posts on this page:** 6\
**Page:** 1

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**Author:** ![Aron\_1226](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/aron_1226/32/918_2.png) [@Aron\_1226](https://ask.bioexcel.eu/u/Aron_1226)\
**Post date:** [February 13, 2024, 3:49pm UTC](https://ask.bioexcel.eu/t/desolvation-energy/4830/1 "2024-02-13T15:49:04Z")

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Hi! I am working with protein-protein docking, I got an acceptable score (negative) for the rest but my desolvation energy is still positive, I mutate my defined residues into non-polar (e.g. cysteine) to confirm if it is an active residue and run the docking again and surprisingly I am now getting negative desolvation energy. Questions:

1. What are the alternatives to achieve a negative desolvation energy without mutating my protein?
2. Is my restraint (defined active residues) the problem why I am getting a positive desolvation energy?

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**Author:** ![amjjbonvin](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/amjjbonvin/32/23_2.png) [@amjjbonvin](https://ask.bioexcel.eu/u/amjjbonvin)\
**Post date:** [February 13, 2024, 4:07pm UTC](https://ask.bioexcel.eu/t/desolvation-energy/4830/2 "2024-02-13T16:07:06Z")

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The desolation energy can indeed remain positive … This is an empirical energy term.

Burying charges is usually bad.

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<div class="post-metadata">

**Author:** ![Aron\_1226](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/aron_1226/32/918_2.png) [@Aron\_1226](https://ask.bioexcel.eu/u/Aron_1226)\
**Post date:** [February 13, 2024, 5:01pm UTC](https://ask.bioexcel.eu/t/desolvation-energy/4830/3 "2024-02-13T17:01:11Z")

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Hello, Professor. In the HADDOCK result, where can these Burying charges be found? is it the Buried Surface Area?

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**Author:** ![amjjbonvin](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/amjjbonvin/32/23_2.png) [@amjjbonvin](https://ask.bioexcel.eu/u/amjjbonvin)\
**Post date:** [February 13, 2024, 5:13pm UTC](https://ask.bioexcel.eu/t/desolvation-energy/4830/4 "2024-02-13T17:13:29Z")

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I mean charged amino acids at the interface of your complex.

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<div class="post-metadata">

**Author:** ![Aron\_1226](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/aron_1226/32/918_2.png) [@Aron\_1226](https://ask.bioexcel.eu/u/Aron_1226)\
**Post date:** [February 13, 2024, 5:55pm UTC](https://ask.bioexcel.eu/t/desolvation-energy/4830/5 "2024-02-13T17:55:43Z")

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My protein professor is proven to have a high amount of small and charged residues resulting in their intrinsically disordered nature. Is it reasonable if my complex has charged amino acids in its interface because of this fact?

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**Author:** ![amjjbonvin](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/amjjbonvin/32/23_2.png) [@amjjbonvin](https://ask.bioexcel.eu/u/amjjbonvin)\
**Post date:** [February 14, 2024, 6:22pm UTC](https://ask.bioexcel.eu/t/desolvation-energy/4830/6 "2024-02-14T18:22:40Z")

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There is no right and wrong answer to that one…

But IDPs indeed often use quite charged amino acids.