Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Investigating the Effects of pH and Temperature on the Properties of Lysozyme-Polyacrylic Acid Complexes via Molecular Simulations
Δημιουργός/Συγγραφέας:	Ektirici, Sisem Harmandaris, Vagelis [EL] Ρισσάνου, Αναστασία[EN] Rissanou, Anastassia
Ημερομηνία:	2025-08-12
Γλώσσα:	Αγγλικά
ISSN:	2470-1343 2470-1343
DOI:	10.1021/acsomega.5c03767
Άλλο:	40821587
Περίληψη:	Studying protein-polymer complexes at the molecular level is crucial for understanding how polymers interact with proteins and affect their stability and function. The complexation process of lysozyme (LYZ) and poly-(acrylic acid) (PAA) is highly dependent on pH and temperature, influencing both the stability and binding dynamics of the interaction network. Using atomistic molecular dynamics simulations, we explored how these environmental factors shape the binding strength, molecular rearrangements, and conformational adaptability of the [LYZ-PAA] complexes. The results reveal that pH has a pronounced effect on the resulting complexes, where higher pH disrupts protein-polymer interactions due to increased electrostatic repulsion. At the same time, an increase in temperature leads to more transient and fluctuating interactions while maintaining overall binding stability. Structural analysis further supports these trends, showing that higher temperatures promote flexibility, while higher pH leads to greater conformational expansion and reduced stability. Through association rate calculations and hydrogen bonding analysis, we identified key residues, such as arginine and lysine, that dominate the LYZ/PAA interaction at lower pH levels, while higher pH values promote a shift toward hydrophobic interactions. Our findings highlight the critical role of pH and temperature in controlling molecular interactions, offering valuable insights for applications in biomaterials and protein-based delivery systems.
Τίτλος πηγής δημοσίευσης:	ACS omega
Τόμος/Κεφάλαιο:	10
Τεύχος:	31
Θεματική Κατηγορία:	[EL] Βιοχημεία[EN] Biochemistry [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Molecules Monomers Noncovalent interactions Peptides and proteins PH
Χρηματοδότης:	European Union
Χρηματοδοτικό πρόγραμμα:	Horizon 2020 Research and Innovation Programme
Αναγνωριστικό χρηματοδοτικού προγράμματος:	101034267
Κάτοχος πνευματικών δικαιωμάτων:	© 2025 The Authors. Published by American Chemical Society.
Όροι και προϋποθέσεις δικαιωμάτων:	This publication is licensed under CC-BY 4.0.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1021/acsomega.5c03767
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο