Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations
| dc.contributor.author | Matthews, R P | |
| dc.contributor.author | Naidoo, Kevin J | |
| dc.date.accessioned | 2016-08-15T13:54:48Z | |
| dc.date.available | 2016-08-15T13:54:48Z | |
| dc.date.issued | 2010 | |
| dc.date.updated | 2016-08-15T11:35:38Z | |
| dc.description.abstract | The calculation of association constants from computer simulations has historically been complicated because of difficulties in validating metal ion force fields for solution simulations. Here we develop a method that produces a force field for divalent metal ions in metal sulfate solutions (i.e., Mg2+SO42−, Ca2+SO42−, Mn2+SO42−, Fe2+SO42−, Co2+SO42−, Ni2+SO42−, Cu2+SO42−, and Zn2+SO42−). Using free energy of perturbation calculations, we are able to calibrate the potential of mean force W(r) for these metal sulfate solutions. The calibrated free energy profiles then allow us to produce association constants for contact, solvent-shared, and solvent-separated ion pairs that are in excellent agreement with available ultrasonic and dielectric spectroscopic data. This metal solution force field is accurate for the calculation of relative free energies from physical and biophysical computer simulations. | en_ZA |
| dc.identifier | http://dx.doi.org/http://pubs.acs.org/doi/abs/10.1021/jp911823x | |
| dc.identifier.apacitation | Matthews, R. P., & Naidoo, K. J. (2010). Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations. <i>J. Phys. Chem. B.</i>, http://hdl.handle.net/11427/21255 | en_ZA |
| dc.identifier.chicagocitation | Matthews, R P, and Kevin J Naidoo "Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations." <i>J. Phys. Chem. B.</i> (2010) http://hdl.handle.net/11427/21255 | en_ZA |
| dc.identifier.citation | Matthews, R. P., & Naidoo, K. J. (2010). Experimentally consistent ion association predicted for metal solutions from free energy simulations. The Journal of Physical Chemistry B, 114(21), 7286-7293. | en_ZA |
| dc.identifier.issn | 1520-6106 | en_ZA |
| dc.identifier.ris | TY - Journal Article AU - Matthews, R P AU - Naidoo, Kevin J AB - The calculation of association constants from computer simulations has historically been complicated because of difficulties in validating metal ion force fields for solution simulations. Here we develop a method that produces a force field for divalent metal ions in metal sulfate solutions (i.e., Mg2+SO42−, Ca2+SO42−, Mn2+SO42−, Fe2+SO42−, Co2+SO42−, Ni2+SO42−, Cu2+SO42−, and Zn2+SO42−). Using free energy of perturbation calculations, we are able to calibrate the potential of mean force W(r) for these metal sulfate solutions. The calibrated free energy profiles then allow us to produce association constants for contact, solvent-shared, and solvent-separated ion pairs that are in excellent agreement with available ultrasonic and dielectric spectroscopic data. This metal solution force field is accurate for the calculation of relative free energies from physical and biophysical computer simulations. DA - 2010 DB - OpenUCT DP - University of Cape Town J1 - J. Phys. Chem. B. LK - https://open.uct.ac.za PB - University of Cape Town PY - 2010 SM - 1520-6106 T1 - Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations TI - Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations UR - http://hdl.handle.net/11427/21255 ER - | en_ZA |
| dc.identifier.uri | http://hdl.handle.net/11427/21255 | |
| dc.identifier.vancouvercitation | Matthews RP, Naidoo KJ. Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations. J. Phys. Chem. B.. 2010; http://hdl.handle.net/11427/21255. | en_ZA |
| dc.language | eng | en_ZA |
| dc.publisher | American Chemical Society | en_ZA |
| dc.publisher.institution | University of Cape Town | |
| dc.rights | Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) | * |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc/4.0/ | en_ZA |
| dc.source | J. Phys. Chem. B. | en_ZA |
| dc.source.uri | http://pubs.acs.org/journal/jpcbfk | |
| dc.title | Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations | en_ZA |
| dc.type | Journal Article | en_ZA |
| uct.type.filetype | Text | |
| uct.type.filetype | Image | |
| uct.type.publication | Research | en_ZA |
| uct.type.resource | Article | en_ZA |