Pub. Date : 2021 Oct 14
PMID : 34591472
4 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | DFT Study of Microsolvated (NO3 (H2O)n)- (n = 1-12) Clusters and Molecular Dynamics Simulation of Nitrate Solution. | Water | NBL1, DAN family BMP antagonist | Homo sapiens |
| 2 | In this work, we used a particle swarm optimization technique driven by density functional theory to sample the potential energy surface of various microsolvated (NO3 (H2O)n)- (n = 1-12) clusters. | Water | NBL1, DAN family BMP antagonist | Homo sapiens |
| 3 | Moreover, by conducting ab initio molecular dynamics simulations, we showed that at low concentrations (~0.2 M) the NO3- species tend to be located on the surface of water solution. | Water | NBL1, DAN family BMP antagonist | Homo sapiens |
| 4 | As a result, from our calculations, we expect that at low concentration there could be oppositely signed concentration gradients for NO3- and K+ ions in a thin water film. | Water | NBL1, DAN family BMP antagonist | Homo sapiens |