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typos and minor prot-DNA.md
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AnnaKravchenko authored Dec 17, 2024
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## Protein DNA docking
## Protein-DNA docking

Haddock3 can also deal with nucleic acids, such as DNA and RNA molecules.
In such senario, various important parameters must be set, allowing to:
In this scenario, it is important to adjust the values of the following parameters from their defaults, as the default settings are generally not suitable:

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@VGPReys

VGPReys Dec 17, 2024

Contributor

generally not suitable ?
I would rather go for : optimized for protein-protein docking

- keep the dielectric constant constant: `dielec = "cdie"`
- set the dielectric constant to an higher value: `epsilon = 78`
- remove the desolvation term from the scroing function, otherwise having a too strong influence due to the phosphate groups: `w_desolv = 0`.
- automatically generate restraints allowing to keep the double stranded DNA 3' and 5' ends together: `dnarest_on = true`.
- set the dielectric constant to a higher value: `epsilon = 78`
- remove the desolvation term from the scoring function (as otherwise this term exerts an excessively strong influence due to the presence of phosphate groups): `w_desolv = 0`.
- automatically generate restraints allowing to keep the double-stranded DNA 3' and 5' ends together: `dnarest_on = true`.


Here are some examples:
Here are some examples of configuration files specifically designed for protein-DNA docking:
- using a final energy minimisation step: [docking-protein-DNA-full.cfg](https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-DNA/docking-protein-DNA-full.cfg)
- refining the interface using MD in a solvent shell: [docking-protein-DNA-mdref-full.cfg](https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-DNA/docking-protein-DNA-mdref-full.cfg)
- with an intermediate clustering step after rigidbody docking: [docking-protein-DNA-cltsel-full.cfg](https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-DNA/docking-protein-DNA-cltsel-full.cfg)
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