Dataset Open Access
Supporting data files for "Binding of Biologically Relevant Divalent Cations to Aqueous Carboxylates: Molecular Simulations Guided by Raman Spectroscopy"
Elise Duboué-Dijon
Parameter files and typical simulation input files that allow replication of the computational work presented in the paper "Binding of Biologically Relevant Divalent Cations to Aqueous Carboxylates: Molecular Simulations Guided by Raman Spectroscopy", authored by Denilson Mendes de Oliveira, Samual R. Zukowski, Vladimir Palivec, Jérôme Hénin, Hector Martinez Seara, Dor Ben Amotz, Pavel Jungwirth and Elise Duboué-Dijon
Files
(412.4 kB)
| Name | Size | |
|---|---|---|
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1-forcefields.tar.gz
md5:9ddc2c15ca31c6acf9a93768123a3491 |
2.2 kB | Download |
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2-GromacsInputFiles.tar.gz
md5:8d429bad8ee2e58fb40aff0906ca8160 |
1.3 kB | Download |
|
3-AIMD-input.tar.gz
md5:82c451e14c0a932a6010c080110100f6 |
408.9 kB | Download |
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downloads
| All versions | This version | |
|---|---|---|
| Views | 93 | 93 |
| Downloads | 23 | 23 |
| Data volume | 2.1 MB | 2.1 MB |
| Unique views | 85 | 85 |
| Unique downloads | 12 | 12 |
Indexed in
- Publication date:
- May 14, 2020
- DOI:
-
- Keyword(s):
- ion binding ; molecular dynamics simulations
- License (for files):
- Creative Commons Attribution 4.0 International