Atomistic modeling of water diffusion in hydrolytic biomaterials

Journal of Molecular Modeling

Volumn 18, Issue 4, 2012, Pages 1495-1502

  Gautieri, Alfonso ^a   Mezzanzanica, Andrea ^a   Motta, Alberto ^a   Redealli, Alberto ^a   Vesentini, Simone ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

Atomistic modeling; Biodegradation; Diffusion; Drug delivery; Hydrolytic degradation

Indexed keywords

POLYLACTIC ACID; WATER;

ANALYTIC METHOD; ARTICLE; ATOMISTIC MODEL; DEGRADATION; DIFFUSION COEFFICIENT; HYDROLYSIS; PRIORITY JOURNAL; WATER DIFFUSION; WATER QUALITY; WATER TRANSPORT;

BIOCOMPATIBLE MATERIALS; DIFFUSION; DRUG CARRIERS; PHARMACEUTICAL PREPARATIONS; POLYMERS; WATER;

EID: 84861233490     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1176-3     Document Type: Article

References (27)

1. Lendlein A, Langer R (2002) Biodegradable, elastic shapememory polymers for potential biomedical applications. Science 296:1673-1576
2. Langer R (1998) Drug delivery and targeting. Nature 392:5-10 (Pubitemid 28215187)
3. Laufman H, Rubel T (1977) Synthetic absorable sutures. Surg Gynecol Obstet 145:597-608
4. Pietrzak WS, Sarver DR, Verstynen ML (1997) Bioabsorbable polymer science for the practicing surgeon. J Craniofac Surg 8:87-91 (Pubitemid 27220077)
5. Agrawal CM, Ray RB (2001) Biodegradable polymeric scaffolds for musculoskeletal tissue engineering. J Biomed Mater Res 55:141-150 (Pubitemid 32198496)
6. Soares JS (2009) Bioabsorbable polymeric drug-eluting endovascular stents A clinical review. Minerva Biotecnol 21:217-230
7. Hayashi T (1994) Biodegradable polymers for biomedical uses. Prog Polym Sci 19:663-702 (Pubitemid 124003804)
8. Hutmacher DW (2000) Scaffolds in tissue engineering bone and cartilage. Biomaterials 21:2529-2543
9. Tamada JA, Langer R (1993) Erosion kinetics of hydrolytically degradable polymers. Proc Natl Acad Sci USA 90:552-556 (Pubitemid 23028901)
10. Hofmann D, Entrialgo-Castano M, Kratz K et al. (2009) Knowledge-based approach towards hydrolytic degradation of polymer-based biomaterials. Adv Mater 21:3237-3245
11. Soares JS, Zunino P (2010) A mixture model for water uptake, degradation, erosion and drug release from polydisperse polymeric networks. Biomaterials 31:3032-3042
12. Tocci E, Hofmann D, Paul D et al. (2001) A molecular simulation study on gas diffusion in a dense poly(ether-ether-ketone) membrane. Polymer 42:521-533 (Pubitemid 33717560)
13. Gautieri A, Ionita M, Silvestri D et al. (2010) Computer-aided molecular modeling and experimental validation of water permeability properties biosynthetic materials. J Comput Theor Nanosci 7:1-7
14. Hofmann D, Fritz L, Ulbrich J et al. (2000) Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials. Macromol Theor Simul 9:293-327
15. Marque G, Verdu J, Prunier Vet al. (2010) A molecular dynamics simulation study of three polysulfones in Dry and hydrated states. J Polym Sci Part B Polym Phys 48:2312-2336
16. Horstermann H, Hentsehke R, Amkreutz M et al. (2010) Predicting water sorption and volume swelling in dense polymer systems via computer simulation. J Phys Chem B 114:17013-17024
17. Entrialgo-Castaño M, Salvucci AE, Lendlein A et al. (2008) An atomistic modeling and quantum mechanical approach to the hydrolytic degradation of aliphatic polyesters. Macromol Symp 269:47-64
18. Polymer User Guide, Amorphous Cell Section, Version 4.0.0 p+. Molecular Simulations Inc, San Diego, CA, 1999
19. Sun H (1998) COMPASS: an ab initio force-field optimized for condensed-phase applications - overview with details on alkane and benzene compounds. J Phys Chem B 102:7338-7364 (Pubitemid 128576794)
20. Entrialgo-Castano M, Lendlein A, Hofmann D (2006) Molecular modeling investigations of dry and two water-swollen states of biodegradable polymers. Adv Engineering Mater 8:434-439 (Pubitemid 43875792)
21. Ionita M, Silvestri D, Gautieri A et al. (2006) Diffusion of small molecules in bioartificial membranes for clinical use: molecular modelling and laboratory investigation. Desalination 200:157-159 (Pubitemid 44173516)
22. Einstein A (1905) Von der molekulärkinetischen Theorie der Wärme gefordete Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen (The motion of elements suspended in static liquids as claimed in the molecular kinetic theory of heat). Ann Phys, Berlin 17:549-560
23. Van de Velde K, Kiekens P (2002) Biopolymers: overview of several properties and consequences on their applications. Polym Test 21:433-442 (Pubitemid 34201397)
24. Tanaka K (1978) Self-diffusion coefficients of water in pure water and in aqueous solutions of several electrolytes with 18O and 2H as tracers. Journal of the Chemical Society, Faraday Transactions 1: Phys Chem Condens Phases 74:1879-1881
25. Gautieri A, Vesentini S, Redaelli A (2010) How to predict diffusion of medium-sized molecules in polymer matrices. From atomistic to coarse grain simulations. J Mol Model 16:1845-1851
26. Gautieri A, Russo A, Vesentini S et al. (2010) Coarse-grained model of collagen molecules using an extended MARTINI force field. J Chem Theor Comput 6:1210-1218
27. Soares JS, Moore JE, Rajagopal KR (2008) Constitutive framework for biodegradable polymers with applications to biodegradable stents. ASAIO J 54:295-301