Aqueous Amino Acids and Proteins Near the Surface of Gold in Hydrophilic and Hydrophobic Force Fields

被引:32
作者
Nawrocki, Grzegorz [1 ]
Cieplak, Marek [1 ]
机构
[1] Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland
关键词
MOLECULAR-DYNAMICS SIMULATIONS; STATISTICAL-MECHANICS; ADSORPTION; AU(111); WATER; MICROSCOPY; INTERFACES; MONOLAYER; ADHESION; CYSTEINE;
D O I
10.1021/jp5030558
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We calculate potentials of the mean force for 20 amino acids in the vicinity of the (111) surface of gold, for several dipeptides, and for some analogues of the side chains, using molecular dynamics simulations and the umbrella sampling method. We compare results obtained within three different force fields: one hydrophobic (for a contaminated surface) and two hydrophilic. All of these fields lead to good binding with very different specificities and different patterns in the density and polarization of water. The covalent bond with the sulfur atom on cysteine is modeled by the Morse potential. We demonstrate that binding energies of dipeptides are different than the combined binding energies of their amino acidic components. For the hydrophobic gold, adsorption events of a small protein are driven by attraction to the strongest binding amino acids. This is not so in the hydrophilic cases a result of smaller specificities combined with the difficulty for proteins, but not for single amino acids, to penetrate the first layer of water. The properties of water near the surface sensitively depend on the force field.
引用
收藏
页码:12929 / 12943
页数:15
相关论文
共 73 条
  • [1] Wetting of regularly structured gold surfaces
    Abdelsalam, ME
    Bartlett, PN
    Kelf, T
    Baumberg, J
    [J]. LANGMUIR, 2005, 21 (05) : 1753 - 1757
  • [2] A Hydrophobic Gold Surface Triggers Misfolding and Aggregation of the Amyloidogenic Josephin Domain in Monomeric Form, While Leaving the Oligomers Unaffected
    Apicella, Alessandra
    Soncini, Monica
    Deriu, Marco Agostino
    Natalello, Antonino
    Bonanomi, Marcella
    Dellasega, David
    Tortora, Paolo
    Regonesi, Maria Elena
    Casari, Carlo Spartaco
    [J]. PLOS ONE, 2013, 8 (03):
  • [3] Noninvasive imaging of quantum dots in mice
    Ballou, B
    Lagerholm, BC
    Ernst, LA
    Bruchez, MP
    Waggoner, AS
    [J]. BIOCONJUGATE CHEMISTRY, 2004, 15 (01) : 79 - 86
  • [4] Berendsen HJ, 1981, Interaction models for water in relation to protein hydration, DOI DOI 10.1007/978-94-015-7658-1_21
  • [5] WETTING OF GOLD AND PLATINUM BY WATER
    BEWIG, KW
    ZISMAN, WA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1965, 69 (12) : 4238 - &
  • [6] A combined atomic force microscopy and molecular dynamics simulation study on a plastocyanin mutant chemisorbed on a gold surface
    Bizzarri, AR
    Bonanni, B
    Costantini, G
    Cannistraro, S
    [J]. CHEMPHYSCHEM, 2003, 4 (11) : 1189 - 1195
  • [7] MD simulation of a plastocyanin mutant adsorbed onto a gold surface
    Bizzarri, AR
    Costantini, G
    Cannistraro, S
    [J]. BIOPHYSICAL CHEMISTRY, 2003, 106 (02) : 111 - 123
  • [8] Gold nanoparticles in nanomedicine: preparations, imaging, diagnostics, therapies and toxicity
    Boisselier, Elodie
    Astruc, Didier
    [J]. CHEMICAL SOCIETY REVIEWS, 2009, 38 (06) : 1759 - 1782
  • [9] Genetically engineered gold-binding polypeptides: structure prediction and molecular dynamics
    Braun, R
    Sarikaya, M
    Schulten, K
    [J]. JOURNAL OF BIOMATERIALS SCIENCE-POLYMER EDITION, 2002, 13 (07) : 747 - 757
  • [10] Metal-recognition by repeating polypeptides
    Brown, S
    [J]. NATURE BIOTECHNOLOGY, 1997, 15 (03) : 269 - 272