Peer review process
Not revised: This Reviewed Preprint includes the authors’ original preprint (without revision), an eLife assessment, and public reviews.
Read more about eLife’s peer review process.Editors
- Reviewing EditorToby AllenRMIT University, Melbourne, Australia
- Senior EditorVolker DötschGoethe University Frankfurt, Frankfurt am Main, Germany
Reviewer #1 (Public review):
Summary:
This manuscript uses adaptive sampling simulations to understand the impact of mutations on the specificity of the enzyme PDC-3 β-lactamase. The authors argue that mutations in the Ω-loop can expand the active site to accommodate larger substrates.
Strengths:
The authors simulate an array of variants and perform numerous analyses to support their conclusions.
The use of constant pH simulations to connect structural differences with likely functional outcomes is a strength.
Weaknesses:
I would like to have seen more error bars on quantities reported (e.g., % populations reported in the text and Table 1).
Reviewer #1 (Public review):
Summary:
This manuscript uses adaptive sampling simulations to understand the impact of mutations on the specificity of the enzyme PDC-3 β-lactamase. The authors argue that mutations in the Ω-loop can expand the active site to accommodate larger substrates.
Strengths:
The authors simulate an array of variants and perform numerous analyses to support their conclusions.
The use of constant pH simulations to connect structural differences with likely functional outcomes is a strength.
Weaknesses:
I would like to have seen more error bars on quantities reported (e.g., % populations reported in the text and Table 1).
