Insights on Rigidity and Flexibility at the Global and Local Levels of Protein Structures and Their Roles in Homologous Psychrophilic, Mesophilic, and Thermophilic Proteins: A Computational Study

• DOI: 10.1021/acs.jcim.1c01381
• Publication Date: 2022-04-12T20:08:13Z
• Authors: Srikanta Sen; Munna Sarkar
• Keywords: Psychrophile; Mesophile; Rigidity (electromagnetism)

The rigidity and flexibility of homologous psychrophilic (P), mesophilic (M), thermophilic (T) proteins have been investigated at the global local levels in terms "packing factors" "atomic fluctuations" obtained from B-factors. For comparison atomic fluctuations, correction errors by considering B-factors all sources a consolidated manner conversion fluctuations to same temperature suggested validated. results indicate no differences values like average packing factor among three classes protein homologues, but there are differences. A triplets show that given mainly obey order P > M T. Packing factors anti-correlated, suggesting altering active site might be potential strategy make tailor-made or their homologues. computer codes developed used this work available link https://github.com/Munna-Sarkar/proteins-rigidity-flexibility.git.