Earthworm sublethal responses to titanium dioxide nanomaterial in soil detected by 1H NMR metabolomics

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DOIResolve DOI: http://doi.org/10.1021/es202327k
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TypeArticle
Journal titleEnvironmental Science & Technology
Volume46
Issue2
Pages11111118; # of pages: 8
AbstractThe solvated interaction energy (SIE) is an end-point, physics-based scoring function for predicting ligand-binding affinities. It supplements the force-field interaction energy with the desolvation cost of binding. Parameters such as the solute dielectric constant, Born radii, a cavity term and an overall scaling coefficient and additive constant have been previously calibrated against a training set of 99 protein-ligand complexes. We describe the application of the method to estimating binding free energies from molecular dynamics trajectories of protein-ligand binding complexes.
Publication date
LanguageEnglish
AffiliationNRC Biotechnology Research Institute; National Research Council Canada
Peer reviewedYes
NRC number53398
NPARC number19542549
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Record identifierc388ab70-5f6f-4f13-aa5c-f6ff59e4d5b3
Record created2012-03-06
Record modified2016-05-09
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