Role of Charges and Solvent on the Conformational Properties of Poly(galacturonic acid) Chains: A Molecular Dynamics Study
Pectin shares with many other polysaccharides an intrinsic chemical and physical complexity. The widespread industrial applications have made it one of the most studied polysaccharides. This work presents a theoretical model of poly(galacturonic acid), the major constituent of pectin, suitable to st...
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| Veröffentlicht in: | Biomacromolecules 2005-09, Vol.6 (5), p.2555-2562 |
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| creator | Noto, R Martorana, V Bulone, D San Biagio, P. L |
| description | Pectin shares with many other polysaccharides an intrinsic chemical and physical complexity. The widespread industrial applications have made it one of the most studied polysaccharides. This work presents a theoretical model of poly(galacturonic acid), the major constituent of pectin, suitable to study its structural and dynamical properties. In particular, the effects of solvent and charge status are studied. The dynamics is shown to be severely affected by the presence of charged groups on each residue, making the charged chain much more rigid than the uncharged one. A key structural property for a semirigid polymer, the asymptotic persistence length, is calculated for relatively short charged and uncharged chains in molecular water solvent using a new method. The influence of charge on structural properties of poly(galacturonic acid) is shown to be strong and solvent-dependent. In fact, a large difference is found between continuum solvent adiabatic map calculations and molecular dynamics with explicit solvent, with the latter showing a much larger persistence length. |
| doi_str_mv | 10.1021/bm050280g |
| format | Article |
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The influence of charge on structural properties of poly(galacturonic acid) is shown to be strong and solvent-dependent. 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L</creatorcontrib><title>Role of Charges and Solvent on the Conformational Properties of Poly(galacturonic acid) Chains: A Molecular Dynamics Study</title><title>Biomacromolecules</title><addtitle>Biomacromolecules</addtitle><description>Pectin shares with many other polysaccharides an intrinsic chemical and physical complexity. The widespread industrial applications have made it one of the most studied polysaccharides. This work presents a theoretical model of poly(galacturonic acid), the major constituent of pectin, suitable to study its structural and dynamical properties. In particular, the effects of solvent and charge status are studied. The dynamics is shown to be severely affected by the presence of charged groups on each residue, making the charged chain much more rigid than the uncharged one. A key structural property for a semirigid polymer, the asymptotic persistence length, is calculated for relatively short charged and uncharged chains in molecular water solvent using a new method. The influence of charge on structural properties of poly(galacturonic acid) is shown to be strong and solvent-dependent. In fact, a large difference is found between continuum solvent adiabatic map calculations and molecular dynamics with explicit solvent, with the latter showing a much larger persistence length.</description><subject>Applied sciences</subject><subject>Diffusion</subject><subject>Dimerization</subject><subject>Exact sciences and technology</subject><subject>Hexuronic Acids - chemistry</subject><subject>Hydrogen Bonding</subject><subject>Macromolecular Substances - chemistry</subject><subject>Models, Chemical</subject><subject>Models, Molecular</subject><subject>Molecular Conformation</subject><subject>Monte Carlo Method</subject><subject>Natural polymers</subject><subject>Pectins - chemistry</subject><subject>Physicochemistry of polymers</subject><subject>Polymers - chemistry</subject><subject>Polysaccharides - chemistry</subject><subject>Software</subject><subject>Solvents</subject><subject>Starch and polysaccharides</subject><subject>Time Factors</subject><issn>1525-7797</issn><issn>1526-4602</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpt0M9O3DAQBnCrKioUOPQFKl9alUNa24njuDe0_QMSVRHQczRxJouRY2_tpNIeKvXKa_IkGFixl55mDr_5RvoIecPZR84E_9SNTDLRsOULsselqIuqZuLl4y4LpbTaJa9TumGM6bKSr8gur7ksmRZ75O9FcEjDQBfXEJeYKPieXgb3B_1Eg6fTNdJF8EOII0w2eHD0PIYVxslmnO_Og1t_WIIDM80xeGsoGNsfPeRZnz7f_bulx_RHfmJmB5F-WXsYrUn0cpr79QHZGcAlPNzMffLr29erxUlx9vP76eL4rICK6anACodO6s4gF0KiaaTQmgkBZd-VqPtalH3PtEQuu9yE6hqVIXIlkdVNxct98v4pdxXD7xnT1I42GXQOPIY5tXUjVakbmeHREzQxpBRxaFfRjhDXLWftQ9ftc9fZvt2Ezt2I_VZuys3g3QZAMuCGCN7YtHWKl6rS1daBSe1NmGNuOf3n4T1o_5MO</recordid><startdate>20050901</startdate><enddate>20050901</enddate><creator>Noto, R</creator><creator>Martorana, V</creator><creator>Bulone, D</creator><creator>San Biagio, P. 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L</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a409t-e4efb59bce1225ec85299022a3db3e9d623dd095e15b0507b87122e175e068413</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Applied sciences</topic><topic>Diffusion</topic><topic>Dimerization</topic><topic>Exact sciences and technology</topic><topic>Hexuronic Acids - chemistry</topic><topic>Hydrogen Bonding</topic><topic>Macromolecular Substances - chemistry</topic><topic>Models, Chemical</topic><topic>Models, Molecular</topic><topic>Molecular Conformation</topic><topic>Monte Carlo Method</topic><topic>Natural polymers</topic><topic>Pectins - chemistry</topic><topic>Physicochemistry of polymers</topic><topic>Polymers - chemistry</topic><topic>Polysaccharides - chemistry</topic><topic>Software</topic><topic>Solvents</topic><topic>Starch and polysaccharides</topic><topic>Time Factors</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Noto, R</creatorcontrib><creatorcontrib>Martorana, V</creatorcontrib><creatorcontrib>Bulone, D</creatorcontrib><creatorcontrib>San Biagio, P. 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L</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Role of Charges and Solvent on the Conformational Properties of Poly(galacturonic acid) Chains: A Molecular Dynamics Study</atitle><jtitle>Biomacromolecules</jtitle><addtitle>Biomacromolecules</addtitle><date>2005-09-01</date><risdate>2005</risdate><volume>6</volume><issue>5</issue><spage>2555</spage><epage>2562</epage><pages>2555-2562</pages><issn>1525-7797</issn><eissn>1526-4602</eissn><abstract>Pectin shares with many other polysaccharides an intrinsic chemical and physical complexity. The widespread industrial applications have made it one of the most studied polysaccharides. This work presents a theoretical model of poly(galacturonic acid), the major constituent of pectin, suitable to study its structural and dynamical properties. In particular, the effects of solvent and charge status are studied. 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| ispartof | Biomacromolecules, 2005-09, Vol.6 (5), p.2555-2562 |
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| source | MEDLINE; American Chemical Society Journals |
| subjects | Applied sciences Diffusion Dimerization Exact sciences and technology Hexuronic Acids - chemistry Hydrogen Bonding Macromolecular Substances - chemistry Models, Chemical Models, Molecular Molecular Conformation Monte Carlo Method Natural polymers Pectins - chemistry Physicochemistry of polymers Polymers - chemistry Polysaccharides - chemistry Software Solvents Starch and polysaccharides Time Factors |
| title | Role of Charges and Solvent on the Conformational Properties of Poly(galacturonic acid) Chains: A Molecular Dynamics Study |
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