Nalaganje...
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...
Shranjeno v:
| izdano v: | J Cheminform |
|---|---|
| Main Authors: | , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Springer International Publishing
2019
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| Teme: | |
| Online dostop: | 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 |
| Oznake: |
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