Decoding fold robustness and thermostability in Thermococcus AMP phosphorylase and its DPBB domains
Khushboo
Bhagat 
a
and
Aditya K.
Padhi
*a
a
and
Aditya K.
Padhi
*a
Abstract
We dissect thermostability and fold resilience in Thermococcus AMP phosphorylase and its DPBB domains using multiscale simulations, energetic profiling, and rational redesign. Comparative structural-dynamics analyses across homologs uncover adaptation-linked paradigms integrating sequence divergence, rugged thermodynamics, and fold plasticity, highlighting evolutionary strategies driving thermostability and functional robustness under extreme physicochemical conditions.
- This article is part of the themed collection: Advances in Computational Protein Design, Structural Biology, and Drug Discovery
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