ArticleThe journal of physical chemistry. B2008
How hydrophobic buckminsterfullerene affects surrounding water structure.
Article in The journal of physical chemistry. B, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 64 citations in OpenAlex.
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- Molecular Dynamics Studies of Poly(Lactic Acid) Nanoparticles and Their Interactions with Vitamin E and TLR Agonists PamNanomaterials (Basel, Switzerland) · 2020Article
- Structural Dynamics of Neighboring Water Molecules ofACS omega · 2020Article
- Generic Mechanism for Pattern Formation in the Solvation Shells of Buckminsterfullerene.ACS omega · 2018Article
- Water structuring above solutes with planar hydrophobic surfaces.Physical chemistry chemical physics : PCCP · 2017Article
- Can nanotechnology potentiate photodynamic therapy?Nanotechnology reviews · 2012Article
- Carbon Nanomaterials: Efficacy and Safety for Nanomedicine.Materials (Basel, Switzerland) · 2012Review
- Critical Dipole Length for the Wetting Transition Due to Collective Water-dipoles Interactions.Scientific reports · 2012Article
- Photodynamic therapy with fullerenes in vivo: reality or a dream?Nanomedicine (London, England) · 2011Article
- Remarkable patterns of surface water ordering around polarized buckminsterfullerene.Proceedings of the National Academy of Sciences of the United States of America · 2011Article
- Nanomaterials in biological environment: a review of computer modelling studies.European biophysics journal : EBJ · 2011Review
- Non-bulk-like solvent behavior in the ribosome exit tunnel.PLoS computational biology · 2010Article
- Interactions between amino acid side chains in cylindrical hydrophobic nanopores with applications to peptide stability.Proceedings of the National Academy of Sciences of the United States of America · 2008Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
The hydrophobic hydration of fullerenes in water is of significant interest as the most common Buckminsterfullerene (C60) is a mesoscale sphere; C60 also has potential in pharmaceutical and nanomaterial applications. We use an all-atom molecular dynamics simulation lasting hundreds of nanoseconds to determine the behavior of a single molecule of C60 in a periodic box of water, and compare this to methane. A C60 molecule does not induce drying at the surface; however, unlike a hard sphere methane, a hard sphere C60 solute does. This is due to a larger number of attractive Lennard-Jones interactions between the carbon atom centers in C60 and the surrounding waters. In these simulations, water is not uniformly arranged but rather adopts a range of orientations in the first hydration shell despite the spherical symmetry of both solutes. There is a clear effect of solute size on the orientation of the first hydration shell waters. There is a large increase in hydrogen-bonding contacts between waters in the C60 first hydration shell. There is also a disruption of hydrogen bonds between waters in the first and second hydration shells. Water molecules in the first hydration shell preferentially create triangular structures that minimize the net water dipole near the surface near both the methane and C60 surface, reducing the total energy of the system. Additionally, in the first and second hydration shells, the water dipoles are ordered to a distance of 8 A from the solute surface. We conclude that, with a diameter of approximately 1 nm, C60 behaves as a large hydrophobic solute.
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