| Download | - View accepted manuscript: Earthworm sublethal responses to titanium dioxide nanomaterial in soil detected by 1H NMR metabolomics (PDF, 907 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1021/es202327k |
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| Author | Search for: Whitfield Aslund, Melissa L.; Search for: McShane, Heather; Search for: Simpson, Myrna J.; Search for: Simpson, André J.; Search for: Whalen, Joann K.; Search for: Hendershot, William H.; Search for: Sunahara, Geoffrey I.1 |
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| Affiliation | - National Research Council of Canada. NRC Biotechnology Research Institute
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| Format | Text, Article |
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| Abstract | The 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. |
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| Publication date | 2011-12-07 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NRC number | NRCC 53398 |
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| NPARC number | 19542549 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | c388ab70-5f6f-4f13-aa5c-f6ff59e4d5b3 |
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| Record created | 2012-03-06 |
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| Record modified | 2020-04-21 |
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