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A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview
Abstract
The accompanying set of papers arose from a recent blind challenge to computational solvation energies. The challenge was based on a set of 63 drug-like molecules for which solvation energies could be extracted from the literature. While the results are encouraging, there is still need for improvement.
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Cited by
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
Malde, A. K., Zuo, L., Breeze, M., Stroet, M., Poger, D., Nair, P. C., Oostenbrink, C., & Mark, A. E. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200196m · Cited by 1,872
The Protein-Folding Problem, 50 Years On
Dill, K. A., & MacCallum, J. L. (2012) · Science · doi:10.1126/science.1219021 · Cited by 1,699
How Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
FreeSolv: a database of experimental and calculated hydration free energies, with input files
Mobley, D. L., & Guthrie, J. P. (2014) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-014-9747-x · Cited by 517
Self-citationKoziara, K. B., Stroet, M., Malde, A. K., & Mark, A. E. (2014) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-014-9713-7 · Cited by 502
Metadata
- Authors
- Guthrie, J. P.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-04-02
- Volume
- 113
- Issue
- 14
- Pages
- 4501-4507
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2075720910
- Cited by
- 207
- References
- 0
- FWCI
- 11.71
- Type
- journal article
- Language
- en
- Open access
- closed
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- Guthrie, J. P. (2009). A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp806724u
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
