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1 | 1 | # FreeSolv: Experimental and Calculated Small Molecule Hydration Free Energies |
2 | 2 |
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3 | 3 | This repository provides an issue tracker and revision control for the FreeSolv |
4 | | -database. If you find any issues, please raise an issue in the issue tracker |
5 | | -or file a pull request! |
| 4 | +database, initially described in JCAMD (10): http://dx.doi.org/10.1007/s10822-014-9747-x. If you find any issues, please raise an issue in the issue tracker or file a pull request! |
6 | 5 |
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7 | 6 | # Abstract: |
8 | 7 |
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@@ -35,9 +34,7 @@ The database consists of a .tar.gz file containing: |
35 | 34 |
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36 | 35 | # The future: |
37 | 36 |
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38 | | -We plan to write a paper reporting the work done to create this database. This paper will provide a static version of the database. |
39 | | - |
40 | | -In addition, we plan to maintain our database on the cite-able eScholarship repository of the University of California. It is currently available on that site at www.escholarship.org/uc/item/6sd403pz. Updated versions will be maintained there. |
| 37 | +The database is maintained on the cite-able eScholarship repository of the University of California. It is currently available on that site at www.escholarship.org/uc/item/6sd403pz. Updated versions will be maintained there, mirroring point releases provided via this GitHub site. |
41 | 38 |
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42 | 39 | Please cite: |
43 | 40 | > Mobley, David L. (2013). Experimental and Calculated Small Molecule Hydration Free Energies. UC Irvine: Department of Pharmaceutical Sciences, UCI. Retrieved from: http://www.escholarship.org/uc/item/6sd403pz |
@@ -117,4 +114,5 @@ Please also note that some discrepancies between experimental values here and va |
117 | 114 | * (6) Mobley, D. L., Bayly, C. I., Cooper, M. D., & Dill, K. A. (2009). Predictions of hydration free energies from all-atom molecular dynamics simulations.The Journal of Physical Chemistry B,113(14), 4533–4537. doi:10.1021/jp806838b |
118 | 115 | * (7) Klimovich, P., & Mobley, D. L. (2010). Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.Journal of Computer-Aided Molecular Design,24(4), 307–316. |
119 | 116 | * (8) Mobley, D. L., Liu, S., Cerutti, D. S., Swope, W. C., & Rice, J. E. (2012). Alchemical prediction of hydration free energies for SAMPL.Journal of Computer-Aided Molecular Design,26(5), 551–562. doi:10.1007/s10822-011-9528-8 |
120 | | -* (9) Mobley, D. L., Wymer, K. L., Lim, N. M., Guthrie, J. P. (2014) "Blind prediction of solvation free energies from the SAMPL4 challenge", Journal of Computer-Aided Molecular Design, 28(7):711-720 (2014). |
| 117 | +* (9) Mobley, D. L., Wymer, K. L., Lim, N. M., Guthrie, J. P. (2014) "Blind prediction of solvation free energies from the SAMPL4 challenge", Journal of Computer-Aided Molecular Design, 28:135-150 (2014). |
| 118 | +* (10) Mobley, D. L., and Guthrie, J. P., "FreeSolv: A database of experimental and calculated hydration free energies, with input files", Journal of Computer-Aided Molecular Design, 28(7):711-720 (2014) |
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