Assessment of the antifouling properties of polyzwitterions from free energy calculations by molecular dynamics simulations / Ryo Nagumo in Industrial & engineering chemistry research, Vol. 51 N° 11 (Mars 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 11 (Mars 2012) . - pp. 4458-4462 Titre : Assessment of the antifouling properties of polyzwitterions from free energy calculations by molecular dynamics simulations Type de document : texte imprimé Auteurs : Ryo Nagumo, Auteur ; Kazuki Akamatsu, Auteur ; Ryuji Miura, Auteur Année de publication : 2012 Article en page(s) : pp. 4458-4462 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Thermodynamic properties Modeling Dynamic model Molecular dynamics method Free energy Résumé : Polyzwitterions (PZs), such as carboxybetaine and phosphobetaine polymers, show remarkable suppression of protein adsorption and have potentially widespread application as bioengineering materials. We show that free energy profiles, from molecular dynamics simulations in explicit water, for hydrophilic and hydrophobic amino acids approaching a PZ monomer, provide thermodynamic insights into protein adsorption. The predicted profiles for PZ have almost no energetically stable points, regardless of the type of residue. In contrast, the profiles for conventional polyester show some energetically remarkable minima, particularly for the hydrophobic residue. These results agree with recent experimental reports of differences in the amounts of protein adsorbed on these polymers, suggesting that free energy calculations for hydrophobic residue can play a sigitificant role in assessing antifouling properties. Our simple strategy, which investigates the affinities between residues and monomers, can become a convenient approach to predicting protein antifouling properties of polymeric materials. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25655655 [article] Assessment of the antifouling properties of polyzwitterions from free energy calculations by molecular dynamics simulations [texte imprimé] / Ryo Nagumo, Auteur ; Kazuki Akamatsu, Auteur ; Ryuji Miura, Auteur . - 2012 . - pp. 4458-4462. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 11 (Mars 2012) . - pp. 4458-4462 Mots-clés : Thermodynamic properties Modeling Dynamic model Molecular dynamics method Free energy Résumé : Polyzwitterions (PZs), such as carboxybetaine and phosphobetaine polymers, show remarkable suppression of protein adsorption and have potentially widespread application as bioengineering materials. We show that free energy profiles, from molecular dynamics simulations in explicit water, for hydrophilic and hydrophobic amino acids approaching a PZ monomer, provide thermodynamic insights into protein adsorption. The predicted profiles for PZ have almost no energetically stable points, regardless of the type of residue. In contrast, the profiles for conventional polyester show some energetically remarkable minima, particularly for the hydrophobic residue. These results agree with recent experimental reports of differences in the amounts of protein adsorbed on these polymers, suggesting that free energy calculations for hydrophobic residue can play a sigitificant role in assessing antifouling properties. Our simple strategy, which investigates the affinities between residues and monomers, can become a convenient approach to predicting protein antifouling properties of polymeric materials. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25655655

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