DOI: 10.1063/1.3002317. Model simulations of the adsorption of statherin to solid surfaces: Effects of surface charge and hydrophobicity

Model simulations of the adsorption of statherin to solid surfaces: Effects of surface charge and hydrophobicity

10.1063/1.3002317

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The structural properties of the salivary protein statherin upon adsorption have been examined using a coarse-grained model and Monte Carlo simulation. A simple model system with focus on electrostatic interactions and short-ranged attractions among the uncharged amino acids has been used. To mimic hydrophobically modified surfaces, an extra short-ranged interaction was implemented between the amino acids and the surface. It has been shown that the adsorption and the thickness of the adsorbed layer are determined by (i) the affinity for the surface, i.e., denser layer with an extrashort-ranged potential, and (ii) the distribution of the charges along the chain. If all the amino acids have a high affinity for the surface, the protein adsorbs in a train conformation, if the surface is negatively charged the protein adsorbs in a tail-train conformation, whereas if the surface is positively charged the protein adsorbs in a loop conformation. The latter gives rise to a more confined adsorbed layer.

Bibliography

SkepÃ¶, M. (2008). Model simulations of the adsorption of statherin to solid surfaces: Effects of surface charge and hydrophobicity. The Journal of Chemical Physics, 129(18).

Authors 1

M. Skepö (first)

References 35 Referenced 23

10.1146/annurev.biophys.25.1.55 / Annu. Rev. Biophys. Biomol. Struct. (1996)
10.1201/9780824747343 / Biopolymers at Interfaces by Malmsten (2003)
10.1023/A:1018918306877 / Pharm. Res. (1993)
10.1016/S0268-005X(86)80003-0 / Food Hydrocolloids (1986)
10.1016/S0268-005X(09)80196-3 / Food Hydrocolloids (1991)
10.1016/0021-9797(90)90329-M / J. Colloid Interface Sci. (1990)
10.1021/j100186a064 / J. Phys. Chem. (1992)
10.1021/la00009a036 / Langmuir (1995)
10.1006/jcis.1996.0166 / J. Colloid Interface Sci. (1996)
10.1063/1.475207 / J. Chem. Phys. (1997)
10.1063/1.477296 / J. Chem. Phys. (1998)
10.1142/S0218625X98001006 / Surf. Rev. Lett. (1998)
10.1021/la990812c / Langmuir (1999)
10.1039/a808990f / Phys. Chem. Chem. Phys. (1999)
10.1021/jp010223r / J. Phys. Chem. B (2001)
10.1021/la026871z / Langmuir (2003)
10.1021/jp0495186 / J. Phys. Chem. B (2004)
10.1016/j.sbi.2003.12.001 / Curr. Opin. Struct. Biol. (2004)
10.1016/0003-9969(67)90088-X / Arch. Oral Biol. (1967)
10.1177/00220345790580024301 / J. Dent. Res. (1979)
10.1016/S0021-9258(17)40603-X / J. Biol. Chem. (1977)
{'key': '2023062003014200200_c22', 'first-page': '3513', 'volume': '42', 'year': '2004', 'journal-title': 'J. Polym. Sci. A'} / J. Polym. Sci. A (2004)
10.1080/07391102.1998.10508230 / J. Biomol. Struct. Dyn. (1998)
10.1007/BF00582164 / Calcif. Tissue Int. (1992)
10.1016/S0021-9258(18)42650-6 / J. Biol. Chem. (1992)
{'key': '2023062003014200200_c26', 'first-page': '497', 'volume': '13', 'year': '2007', 'journal-title': 'Int. J. Pept. Protein Res.'} / Int. J. Pept. Protein Res. (2007)
10.1016/j.jcis.2007.11.015 / J. Colloid Interface Sci. (2008)
10.1080/08927010290000110 / Biofouling (2002)
10.1021/jp056033o / J. Phys. Chem. B (2006)
10.1524/zpch.2007.221.1.21 / Z. Phys. Chem. (2007)
10.1016/S0065-3233(08)60608-7 / Adv. Protein Chem. (1959)
10.1016/0001-8686(86)80012-4 / Adv. Colloid Interface Sci. (1986)
10.1039/fs9821700109 / Faraday Symp. Chem. Soc. (1982)
{'volume-title': 'Computer Simulations of Liquids', 'year': '1987', 'key': '2023062003014200200_c34'} / Computer Simulations of Liquids (1987)
{'year': '2002', 'key': '2023062003014200200_c35'} (2002)

Dates

Type	When
Created	16 years, 9 months ago (Nov. 10, 2008, 6:30 p.m.)
Deposited	2 years, 2 months ago (June 19, 2023, 11:01 p.m.)
Indexed	1 month ago (July 30, 2025, 6:52 a.m.)
Issued	16 years, 9 months ago (Nov. 10, 2008)
Published	16 years, 9 months ago (Nov. 10, 2008)
Published Online	16 years, 9 months ago (Nov. 10, 2008)
Published Print	16 years, 9 months ago (Nov. 14, 2008)

Funders 0

None

BibTeX

@article{Skep__2008, title={Model simulations of the adsorption of statherin to solid surfaces: Effects of surface charge and hydrophobicity}, volume={129}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3002317}, DOI={10.1063/1.3002317}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Skepö, M.}, year={2008}, month=nov }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        30
      ]
    ],
    "date-time": "2025-07-30T10:52:37Z",
    "timestamp": 1753872757348,
    "version": "3.41.2"
  },
  "reference-count": 35,
  "publisher": "AIP Publishing",
  "issue": "18",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2008,
        11,
        14
      ]
    ]
  },
  "abstract": "<jats:p>The structural properties of the salivary protein statherin upon adsorption have been examined using a coarse-grained model and Monte Carlo simulation. A simple model system with focus on electrostatic interactions and short-ranged attractions among the uncharged amino acids has been used. To mimic hydrophobically modified surfaces, an extra short-ranged interaction was implemented between the amino acids and the surface. It has been shown that the adsorption and the thickness of the adsorbed layer are determined by (i) the affinity for the surface, i.e., denser layer with an extrashort-ranged potential, and (ii) the distribution of the charges along the chain. If all the amino acids have a high affinity for the surface, the protein adsorbs in a train conformation, if the surface is negatively charged the protein adsorbs in a tail-train conformation, whereas if the surface is positively charged the protein adsorbs in a loop conformation. The latter gives rise to a more confined adsorbed layer.</jats:p>",
  "DOI": "10.1063/1.3002317",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2008,
        11,
        10
      ]
    ],
    "date-time": "2008-11-10T23:30:23Z",
    "timestamp": 1226359823000
  },
  "update-policy": "https://doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 23,
  "title": "Model simulations of the adsorption of statherin to solid surfaces: Effects of surface charge and hydrophobicity",
  "prefix": "10.1063",
  "volume": "129",
  "author": [
    {
      "given": "M.",
      "family": "Skep\u00f6",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Malm\u00f6 University Health and Society, , S-205 06 Malm\u00f6, Sweden"
        }
      ]
    }
  ],
  "member": "317",
  "published-online": {
    "date-parts": [
      [
        2008,
        11,
        10
      ]
    ]
  },
  "reference": [
    {
      "key": "2023062003014200200_c1",
      "doi-asserted-by": "publisher",
      "first-page": "55",
      "DOI": "10.1146/annurev.biophys.25.1.55",
      "volume": "25",
      "year": "1996",
      "journal-title": "Annu. Rev. Biophys. Biomol. Struct."
    },
    {
      "key": "2023062003014200200_c2",
      "doi-asserted-by": "crossref",
      "DOI": "10.1201/9780824747343",
      "volume-title": "Biopolymers at Interfaces",
      "author": "Malmsten",
      "year": "2003"
    },
    {
      "key": "2023062003014200200_c3",
      "doi-asserted-by": "publisher",
      "first-page": "171",
      "DOI": "10.1023/A:1018918306877",
      "volume": "10",
      "year": "1993",
      "journal-title": "Pharm. Res."
    },
    {
      "key": "2023062003014200200_c4",
      "doi-asserted-by": "crossref",
      "first-page": "3",
      "DOI": "10.1016/S0268-005X(86)80003-0",
      "volume": "1",
      "year": "1986",
      "journal-title": "Food Hydrocolloids"
    },
    {
      "key": "2023062003014200200_c5",
      "doi-asserted-by": "crossref",
      "first-page": "429",
      "DOI": "10.1016/S0268-005X(09)80196-3",
      "volume": "4",
      "year": "1991",
      "journal-title": "Food Hydrocolloids"
    },
    {
      "key": "2023062003014200200_c6",
      "doi-asserted-by": "publisher",
      "first-page": "123",
      "DOI": "10.1016/0021-9797(90)90329-M",
      "volume": "140",
      "year": "1990",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2023062003014200200_c7",
      "doi-asserted-by": "publisher",
      "first-page": "3130",
      "DOI": "10.1021/j100186a064",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023062003014200200_c8",
      "doi-asserted-by": "publisher",
      "first-page": "3500",
      "DOI": "10.1021/la00009a036",
      "volume": "11",
      "year": "1995",
      "journal-title": "Langmuir"
    },
    {
      "key": "2023062003014200200_c9",
      "doi-asserted-by": "publisher",
      "first-page": "681",
      "DOI": "10.1006/jcis.1996.0166",
      "volume": "178",
      "year": "1996",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2023062003014200200_c10",
      "doi-asserted-by": "publisher",
      "first-page": "9157",
      "DOI": "10.1063/1.475207",
      "volume": "107",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062003014200200_c11",
      "doi-asserted-by": "publisher",
      "first-page": "6497",
      "DOI": "10.1063/1.477296",
      "volume": "109",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062003014200200_c12",
      "doi-asserted-by": "publisher",
      "first-page": "615",
      "DOI": "10.1142/S0218625X98001006",
      "volume": "5",
      "year": "1998",
      "journal-title": "Surf. Rev. Lett."
    },
    {
      "key": "2023062003014200200_c13",
      "doi-asserted-by": "publisher",
      "first-page": "8344",
      "DOI": "10.1021/la990812c",
      "volume": "15",
      "year": "1999",
      "journal-title": "Langmuir"
    },
    {
      "key": "2023062003014200200_c14",
      "doi-asserted-by": "publisher",
      "first-page": "2141",
      "DOI": "10.1039/a808990f",
      "volume": "1",
      "year": "1999",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "2023062003014200200_c15",
      "doi-asserted-by": "publisher",
      "first-page": "3610",
      "DOI": "10.1021/jp010223r",
      "volume": "105",
      "year": "2001",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062003014200200_c16",
      "doi-asserted-by": "publisher",
      "first-page": "3472",
      "DOI": "10.1021/la026871z",
      "volume": "19",
      "year": "2003",
      "journal-title": "Langmuir"
    },
    {
      "key": "2023062003014200200_c17",
      "doi-asserted-by": "publisher",
      "first-page": "9871",
      "DOI": "10.1021/jp0495186",
      "volume": "108",
      "year": "2004",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062003014200200_c18",
      "doi-asserted-by": "publisher",
      "first-page": "110",
      "DOI": "10.1016/j.sbi.2003.12.001",
      "volume": "14",
      "year": "2004",
      "journal-title": "Curr. Opin. Struct. Biol."
    },
    {
      "key": "2023062003014200200_c19",
      "doi-asserted-by": "publisher",
      "first-page": "937",
      "DOI": "10.1016/0003-9969(67)90088-X",
      "volume": "12",
      "year": "1967",
      "journal-title": "Arch. Oral Biol."
    },
    {
      "key": "2023062003014200200_c20",
      "doi-asserted-by": "crossref",
      "first-page": "896",
      "DOI": "10.1177/00220345790580024301",
      "volume": "58",
      "year": "1979",
      "journal-title": "J. Dent. Res."
    },
    {
      "key": "2023062003014200200_c21",
      "doi-asserted-by": "crossref",
      "first-page": "1689",
      "DOI": "10.1016/S0021-9258(17)40603-X",
      "volume": "252",
      "year": "1977",
      "journal-title": "J. Biol. Chem."
    },
    {
      "key": "2023062003014200200_c22",
      "first-page": "3513",
      "volume": "42",
      "year": "2004",
      "journal-title": "J. Polym. Sci. A"
    },
    {
      "key": "2023062003014200200_c23",
      "doi-asserted-by": "crossref",
      "first-page": "91",
      "DOI": "10.1080/07391102.1998.10508230",
      "volume": "16",
      "year": "1998",
      "journal-title": "J. Biomol. Struct. Dyn."
    },
    {
      "key": "2023062003014200200_c24",
      "doi-asserted-by": "publisher",
      "first-page": "511",
      "DOI": "10.1007/BF00582164",
      "volume": "50",
      "year": "1992",
      "journal-title": "Calcif. Tissue Int."
    },
    {
      "key": "2023062003014200200_c25",
      "doi-asserted-by": "crossref",
      "first-page": "5968",
      "DOI": "10.1016/S0021-9258(18)42650-6",
      "volume": "267",
      "year": "1992",
      "journal-title": "J. Biol. Chem."
    },
    {
      "key": "2023062003014200200_c26",
      "first-page": "497",
      "volume": "13",
      "year": "2007",
      "journal-title": "Int. J. Pept. Protein Res."
    },
    {
      "key": "2023062003014200200_c27",
      "doi-asserted-by": "publisher",
      "first-page": "175",
      "DOI": "10.1016/j.jcis.2007.11.015",
      "volume": "318",
      "year": "2008",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2023062003014200200_c28",
      "doi-asserted-by": "crossref",
      "first-page": "87",
      "DOI": "10.1080/08927010290000110",
      "volume": "18",
      "year": "2002",
      "journal-title": "Biofouling"
    },
    {
      "key": "2023062003014200200_c29",
      "doi-asserted-by": "publisher",
      "first-page": "12141",
      "DOI": "10.1021/jp056033o",
      "volume": "110",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062003014200200_c30",
      "doi-asserted-by": "publisher",
      "first-page": "21",
      "DOI": "10.1524/zpch.2007.221.1.21",
      "volume": "221",
      "year": "2007",
      "journal-title": "Z. Phys. Chem."
    },
    {
      "key": "2023062003014200200_c31",
      "doi-asserted-by": "publisher",
      "first-page": "1",
      "DOI": "10.1016/S0065-3233(08)60608-7",
      "volume": "14",
      "year": "1959",
      "journal-title": "Adv. Protein Chem."
    },
    {
      "key": "2023062003014200200_c32",
      "doi-asserted-by": "publisher",
      "first-page": "267",
      "DOI": "10.1016/0001-8686(86)80012-4",
      "volume": "25",
      "year": "1986",
      "journal-title": "Adv. Colloid Interface Sci."
    },
    {
      "key": "2023062003014200200_c33",
      "doi-asserted-by": "publisher",
      "first-page": "109",
      "DOI": "10.1039/fs9821700109",
      "volume": "17",
      "year": "1982",
      "journal-title": "Faraday Symp. Chem. Soc."
    },
    {
      "volume-title": "Computer Simulations of Liquids",
      "year": "1987",
      "key": "2023062003014200200_c34"
    },
    {
      "year": "2002",
      "key": "2023062003014200200_c35"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3002317/14127732/185101_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3002317/14127732/185101_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        6,
        20
      ]
    ],
    "date-time": "2023-06-20T03:01:54Z",
    "timestamp": 1687230114000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/129/18/185101/71172/Model-simulations-of-the-adsorption-of-statherin"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2008,
        11,
        10
      ]
    ]
  },
  "references-count": 35,
  "journal-issue": {
    "issue": "18",
    "published-print": {
      "date-parts": [
        [
          2008,
          11,
          14
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.3002317",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2008,
        11,
        14
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2008,
        11,
        10
      ]
    ]
  },
  "article-number": "185101"
}