These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
2 files

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

revised on 16.12.2020, 04:52 and posted on 17.12.2020, 09:33 by Jian Zhu, Jing Huang
Methylguanidinium is an important molecular ion which also serves as the model compound for arginine side chain. We studied the structure and dynamics of methylguanidium ion at the air/water interface by molecular dynamics simulations employing the Drude polarizable force field. We found out that methylguanidinium accumulate on the interface with a majority adopting tilted conformations. We also demonstrated that methylguanidinium and guanidinium ions have different preference towards the air/water interface. Our results illustrate the importance to explicitly include the electronic polarization effects in modeling interfacial properties.


National Natural Science Foundation of China 21803057

Zhejiang Provincial Natural Science Foundation of China LR19B030001


Email Address of Submitting Author


Westlake University



ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest.

Version Notes

Version 2.