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A new topological descriptor for water network structure
Bulk water molecular dynamics simulations based on a series of atomistic water potentials (TIP3P, TIP4P/Ew, SPC/E and OPC) are compared using new techniques from the field of topological data analysis. The topological invariants (the different degrees of homology) derived from each simulation frame...
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| Vydáno v: | J Cheminform |
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| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Springer International Publishing
2019
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6617667/ https://ncbi.nlm.nih.gov/pubmed/31292766 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0369-0 |
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