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Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations
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How does ammonium dynamically interact with benzene in aqueous media? A first principle study using the

Rongjian Sa1, Weiliang Zhu, Jianhua Shen

  • 1Drug Discovery and Design Centre, State Key Laboratory of New Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Graduate School, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China

The Journal of Physical Chemistry. B
|March 11, 2006
PubMed
Summary

The Car-Parrinello molecular dynamics (CPMD) method confirms cation-pi interactions between ammonium and benzene are stable in water. This interaction, crucial for biological systems, involves dynamic geometric changes and specific hydrogen atom involvement.

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