Research output per year
Research output per year
Description
This dataset contains raw data for hydration and sublimation free energy calculations used to calculate intrinsic aqueous solubility. The sublimation folder contains output text files from Castep and Gaussian. The hydration folder contains output text files from Gaussian and Gromacs.
| Date made available | 21 Jun 2021 |
|---|---|
| Publisher | University of Strathclyde |
Research output
- 1 Article
-
Towards physics-based solubility computation for pharmaceuticals to rival informatics
Fowles, D. J., Palmer, D. S., Guo, R., Price, S. L. & Mitchell, J. B. O., 8 Jun 2021, In: Journal of Chemical Theory and Computation . 17, 6, p. 3700-3709 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile27 Link opens in a new tab Citations (Scopus)70 Downloads (Pure)
Projects
- 1 Finished
-
Accelerated Discovery and Development of New Medicines: Prosperity Partnership for a Healthier Nation
Kerr, W. (Principal Investigator), Brown, C. (Co-investigator), Florence, A. (Co-investigator), Jamieson, C. (Co-investigator), Johnston, B. (Co-investigator), Murphy, J. (Co-investigator), Palmer, D. (Co-investigator) & Tomkinson, N. (Co-investigator)
EPSRC (Engineering and Physical Sciences Research Council)
1/01/19 → 30/09/24
Project: Research
Equipment
Datasets
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Data Underpinning: Toward physics-based solubility computation for pharmaceuticals to rival informatics
Fowles, D. J. (Creator), Palmer, D. S. (Creator), Guo, R. (Creator), Price, S. L. (Creator) & Mitchell, J. B. O. (Creator), University of St Andrews, 27 Apr 2023
DOI: 10.17630/4a3b4fba-1e62-46d5-af7a-6eedfb517c67
Dataset
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