ArticleProceedings of the National Academy of Sciences of the United States of America2011
Remarkable patterns of surface water ordering around polarized buckminsterfullerene.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Generic Mechanism for Pattern Formation in the Solvation Shells of Buckminsterfullerene.ACS omega · 2018Article
- Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.Journal of chemical theory and computation · 2016Article
- Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field.The journal of physical chemistry letters · 2013Article
- Alteration of water structure by peptide clusters revealed by neutron scattering in the small-angle region (below 1 Å(-1)).Biophysical journal · 2012Article
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2 authors.
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Abstract
Accurate description of water structure affects simulation of protein folding, substrate binding, macromolecular recognition, and complex formation. We study the hydration of buckminsterfullerene, the smallest hydrophobic nanosphere, by molecular dynamics simulations using a state-of-the-art quantum mechanical polarizable force field (QMPFF3), derived from quantum mechanical data at the MP2/aug-cc-pVTZ(-hp) level augmented by CCSD(T). QMPFF3 calculation of the hydrophobic effect is compared to that obtained with empirical force fields. Using a novel and highly sensitive method, we see polarization increases ordered water structure so that the imprint of the hydrophobic surface atoms on the surrounding waters is stronger and extends to long-range. We see less water order for empirical force fields. The greater order seen with QMPFF3 will affect biological processes through a stronger hydrophobic effect.
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