Missing Angular Component in Hydrogen Bond Scoring

[Capobmb]

Hi,

I have noticed an inconsistency regarding the hydrogen bond scoring in RLDOCK. The RLDOCK paper only describes a distance-based scoring function for hydrogen bonds, yet it cites Ribodock—which uses an angular potential as part of its hydrogen bond calculation. I think the hydrogen bond angle is a deeply important factor when considering ligand-RNA interaction.

From what I looked into the implementation:

• In the current implementation of RLDOCK, the hydrogen bond score is computed solely based on distance criteria between heavy atoms that carry hydrogens.
• Unlike Ribodock, there is no multiplication or incorporation of an angular term, meaning the angular orientation of potential hydrogen bonds is not considered.

So I would like to ask:

1. Design Rationale: What was the rationale behind implementing the hydrogen bond scoring based solely on distance criteria rather than incorporating an angular component as in Ribodock?
2. Feasibility: Is there a possibility or plan to update the scoring function to include an angular potential (e.g., by multiplying the distance-based score with an angular term) to better account for hydrogen bond geometries?

Thank you.