The proteins were embedded in a box of OPC water molecules (minimum distance of 12 from the solute to the boundaries of the box) and the net charge of the system was set to zero by neutralization with Cl-ions using the program tLEaP included in AmberTools21 ( 60
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doi: 10.3389/frabi.2026.1767028 Received 13 December 2025 Revised 23 January 2026 Accepted 27 January 2026 Published 24 February 2026 Volume 5 - 2026 Edited by Manuel Gerardo Ballesteros Monrreal, University of Sonora, Mexico Reviewed by Anjna Kumari, Panjab University, India Madalina Adriana Bordea, University of Medicine and Pharmacy Iuliu Hatieganu, Romania Updates Copyright 2026 Debta, Sahu, Patra, Debta, Mishra and Panda