Analysis of solvation and gelation behavior of methylcellulose using atomistic molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 118, Issue 48, 2014, Pages 13992-14008

  Huang, Wenjun ^a   Dalal, Indranil S ^a,b   Larson, Ronald G ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

^b INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; ALKYLATION; CHAINS; COMPUTER SIMULATION; DISTRIBUTION FUNCTIONS; GELATION; HYDROPHOBICITY; METHYLATION; MOLECULAR DYNAMICS; SOLVATION;

AGGREGATED STRUCTURE; ATOMISTIC MOLECULAR DYNAMICS; ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; CHARACTERISTIC ANGLE; ELEVATED TEMPERATURE; HYDROPHOBIC INTERACTIONS; INTERMOLECULAR HYDROGEN BONDS; RADIAL DISTRIBUTION FUNCTIONS;

HYDROGEN BONDS;

ACETONE; GEL; METHYLCELLULOSE; SOLVENT; WATER;

CHEMISTRY; GEL; HYDROGEN BOND; MOLECULAR DYNAMICS; TEMPERATURE;

ACETONE; GELS; HYDROGEN BONDING; METHYLCELLULOSE; MOLECULAR DYNAMICS SIMULATION; SOLVENTS; TEMPERATURE; WATER;

EID: 84915805111     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp509760x     Document Type: Article

References (47)

1. U.S. Food and Drug Administration. GRAS Substances (SCOGS) Database. http://www.fda.gov/Food/IngredientsPackagingLabeling/GRAS/SCOGS/default.htm (accessed Sept 4, 2013).
2. METHOCEL Cellulose Ethers Technical Handbook; The Dow Chemical Company: Midland, MI, 2002.
3. Siepmann, J.; Peppas, N. A. Modeling of Drug Release from Delivery Systems Based on Hydroxypropyl Methylcellulose (HPMC) Adv. Drug Delivery Rev. 2001, 48, 139-157
4. Ilevbare, G. A.; Liu, H.; Edgar, K. J.; Taylor, L. S. Inhibition of Solution Crystal Growth of Ritonavir by Cellulose Polymers - Factors Influencing Polymer Effectiveness CrystEngComm 2012, 14, 6503-6514
5. Keary, C. M. Characterization of METHOCEL Cellulose Ethers by Aqueous SEC with Multiple Detectors Carbohydr. Polym. 2001, 45, 293-303
6. Klemm, D.; Heublein, B.; Fink, H.-P.; Bohn, A. Cellulose: Fascinating Biopolymer and Sustainable Raw Material Angew. Chem., Int. Ed. 2005, 44, 3358-3393
7. Beer, M. U.; Wood, P. J.; Weisz, J. A Simple and Rapid Method for Evaluation of Mark-Houwink-Sakurada Constants of Linear Random Coil Polysaccharides Using Molecular Weight and Intrinsic Viscosity Determined by High Performance Size Exclusion Chromatography: Application to Guar Galactomannan Carbohydr. Polym. 1999, 39, 377-380
8. Sarkar, N. Thermal Gelation Properties of Methyl and Hydroxypropyl Methylcellulose J. Appl. Polym. Sci. 1979, 24, 1073-1087
9. Nilsson, S.; Sundelof, L.-O.; Porsch, B. On the Characterization Principles of Some Technically Important Water Soluble Non-Ionic Cellulose Derivatives Carbohydr. Polym. 1995, 28, 265-275
10. Kobayashi, K.; Huang, C.; Lodge, T. P. Thermoreversible Gelation of Aqueous Methylcellulose Solutions Macromolecules 1999, 32, 7070-7077
11. Kato, T.; Yokoyama, M.; Takahashi, A. Melting Temperatures of Thermally Reversible Gels IV. Methyl Cellulose-Water Gels Colloid Polym. Sci. 1978, 256, 15-21
12. Li, L.; Thangamathesvaran, P. M.; Yue, C. Y.; Tam, K. C.; Hu, X.; Lam, Y. C. Gel Network Structure of Methylcellulose in Water Langmuir 2001, 17, 8062-8068
13. Haque, A.; Morris, E. R. Thermogelation of Methylcellulose. Part I: Molecular Structures and Processes Carbohydr. Polym. 1993, 22, 161-173
14. Fairclough, J. P. A.; Yu, H.; Kelly, O.; Ryan, A. J.; Sammler, R. L.; Radler, M. Interplay between Gelation and Phase Separation in Aqueous Solutions of Methylcellulose and Hydroxypropylmethylcellulose Langmuir 2012, 28, 10551-10557
15. Bodvik, R.; Dedinaite, A.; Karlson, L.; Bergstrom, M.; Baverback, P.; Pedersen, J. S.; Edwards, K.; Karlsson, G.; Varga, I.; Claesson, P. M. Aggregation and Network Formation of Aqueous Methylcellulose and Hydroxypropylmethylcellulose Solutions Colloids Surf., A 2010, 354, 162-171
16. Lott, J. R.; McAllister, J. W.; Arvidson, S. A.; Bates, F. S.; Lodge, T. P. Fibrillar Structure of Methylcellulose Hydrogels Biomacromolecules 2013, 14, 2484-2488
17. Matthews, J. F.; Himmel, M. E.; Brady, J. W. Simulations of the Structure of Cellulose ACS Symp. Ser. 2010, 1052, 17-53
18. Bergenstrahle-Wohlert, M.; Brady, J. W. Overview of Computer Modeling of Cellulose Methods Mol. Biol. 2012, 908, 11-22
19. Wang, D.; ámundadottir, M. L.; van Gunsteren, W. F.; Hunenberger, P. H. Intramolecular Hydrogen-Bonding in Aqueous Carbohydrates as a Cause or Consequence of Conformational Preferences: A Molecular Dynamics Study of Cellobiose Stereoisomers Eur. Biophys. J. 2013, 42, 521-537
20. Yu, H.; Amann, M.; Hansson, T.; Kohler, J.; Wich, G.; van Gunsteren, W. F. Effect of Methylation on the Stability and Solvation Free Energy of Amylose and Cellulose Fragments: A Molecular Dynamics Study Carbohydr. Res. 2004, 339, 1697-1709
21. Winger, M.; Christen, M.; van Gunsteren, W. F. On the Conformational Properties of Amylose and Cellulose Oligomers in Solution. Int. J. Carbohydr. Chem. 2009, 307695.
22. Shen, T.; Langan, P.; French, A. D.; Johnson, G. P.; Gnanakaran, S. Conformational Flexibility of Soluble Cellulose Oligomers: Chain Length and Temperature Dependence J. Am. Chem. Soc. 2009, 131, 14786-14794
23. Casay, G. A.; George, A.; Hadjichristidis, N.; Lindner, J. S.; Mays, J. W.; Peiffer, D. G.; Wilson, W. W. Dilute Solution Properties, Chain Stiffness, and Liquid Crystalline Properties of Cellulose Propionate J. Polym. Sci., Part B: Polym. Phys. 1995, 33, 1537-1544
24. Queyroy, S.; Muller-Plathe, F.; Brown, D. Molecular Dynamics Simulations of Cellulose Oligomers: Conformational Analysis Macromol. Theory Simul. 2004, 13, 427-440
25. Srinivas, G.; Cheng, X.; Smith, J. C. A Solvent-Free Coarse Grain Model for Crystalline and Amorphous Cellulose Fibrils J. Chem. Theory Comput. 2011, 7, 2539-2548
26. Hansen, H. S.; Hunenberger, P. H. A Reoptimized GROMOS Force Field for Hexopyranose-Based Carbohydrates Accounting for the Relative Free Energies of Ring Conformers, Anomers, Epimers, Hydroxymethyl Rotamers, and Glycosidic Linkage Conformers J. Comput. Chem. 2011, 32, 998-1032
27. Lins, R. D.; Hunenberger, P. H. A New GROMOS Force Field for Hexopyranose-Based Carbohydrates J. Comput. Chem. 2005, 26, 1400-1412
28. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. GROMACS: A Message-Passing Parallel Molecular Dynamics Implementation Comput. Phys. Commun. 1995, 91, 43-56
29. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
30. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible, and Free J. Comput. Chem. 2005, 26, 1701-1718
31. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Interaction Models for Water in Relation to Protein Hydration Intermol. Forces 1981, 14, 331-342
32. Bussi, G.; Donadio, D.; Parrinello, M. Canonical Sampling through Velocity Rescaling J. Chem. Phys. 2007, 126 014101
33. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81, 3684-3690
34. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697
35. Nosé, S. A Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81, 511-519
36. Parrinello, M.; Rahman, A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method J. Appl. Phys. 1981, 52, 7182-7190
37. Nosé, S.; Klein, M. L. Constant Pressure Molecular Dynamics for Molecular Systems Mol. Phys. 1983, 50, 1055-1076
38. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: A Linear Constraint Solver for Molecular Simulations J. Comput. Chem. 1997, 18, 1463-1472
39. Krautler, V.; Muller, M.; Hunenberger, P. H. Conformation, Dynamics, Solvation and Relative Stabilities of Selected B-Hexopyranoses in Water: A Molecular Dynamics Study with the GROMOS 45A4 Force Field Carbohydr. Res. 2007, 342, 2097-2124
40. 1H-NMR Studies of (6r)- and (6s)-Deuterated d-Hexoses: Assignment of the Preferred Rotamers about C5-C6 Bond of d -Glucose and d -Galactose Derivatives in Solutions Tetrahedron Lett. 1984, 25, 1575-1578
41. Ajisaka, K.; Fujimoto, H.; Nishida, H. Enzymic Synthesis of Disaccharides by Use of the Reversed Hydrolysis Activity of β- D -galactosidases Carbohydr. Res. 1988, 180, 35-42
42. CH Spin-Spin Coupling Constants J. Org. Chem. 2002, 67, 949-958
43. Patel, T. R.; Morris, G. A.; de la Torre, J. G.; Ortega, A.; Mischnick, P.; Harding, S. E. Molecular Flexibility of Methylcelluloses of Differing Degree of Substitution by Combined Sedimentation and Viscosity Analysis Macromol. Biosci. 2008, 8, 1108-1115
44. Hiemenz, P. C.; Lodge, T. P. Polymer Chemistry, 2 nd ed.; CRC Press: Boca Raton, FL, 2007.
45. van der Spoel, D.; van Maaren, P. J.; Larsson, P.; Tîmneanu, N. Thermodynamics of Hydrogen Bonding in Hydrophilic and Hydrophobic Media J. Phys. Chem. B 2006, 110, 4393-4398
46. van Gunsteren, W. F.; Billeter, S. R.; Eising, A. A.; Hunenberger, P. H.; Kruger, P.; Mark, A. E.; Scott, W. R. P; Tironi, I. G. Biomolecular Simulation: The GROMOS96 Manual and User Guide; Verlag der Fachvereine Hochschulverlag AG an der ETH Zurich: Zurich, Switzerland, 1996.
47. Srinivas, G.; Klein, M. L. Molecular Dynamics Simulations of Self-Assembly and Nanotube Formation by Amphiphilic Molecules in Aqueous Solution: A Coarse-Grain Approach Nanotechnology 2007, 18 205703