Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K
M D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell around N-H site at 5A0 decade with the increase of...
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| Format: | Article |
| Language: | English |
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University of Baghdad
2017-05-01
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| Series: | Ibn Al-Haitham Journal for Pure and Applied Sciences |
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| Online Access: | https://jih.uobaghdad.edu.iq/index.php/j/article/view/627 |